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R32 : Summary
Code
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R32
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One-letter code
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X
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Molecule name
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(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide
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Systematic names
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Formula
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C26 H42 Cl N5 O4
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Formal charge
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0
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Molecular weight
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524.096 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N |
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IUPAC InChI | InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1 |
IUPAC InChI key | RBIIKVXVYVANCQ-CUWPLCDZSA-N |
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wwPDB Information |
Atom count
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78 (36 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-05-30
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Last modified at
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2012-07-20
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Status
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Released
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Obsoleted
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Not Assigned
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