(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

C31H39N8O12P — CID 11170143

IUPAC(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C31H39N8O12P/c32-24(40)16-22(29(44)34-13-12-33-21-8-9-23(39(46)47)27-26(21)37-51-38-27)35-30(45)31(10-2-1-3-11-31)36-28(43)20(15-25(41)42)14-18-4-6-19(7-5-18)17-52(48,49)50/h4-9,20,22,33H,1-3,10-17H2,(H2,32,40)(H,34,44)(H,35,45)(H,36,43)(H,41,42)(H2,48,49,50)/t20?,22-/m0/s1
InChIKeyLKYLLHOSMFJONU-IAXKEJLGSA-N
MW746.67 g/mol
LogP0.85
Rot. Bonds18

About (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (PubChem CID 11170143) has the molecular formula C31H39N8O12P and a molecular weight of 746.67 g/mol. Its IUPAC name is (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
PubChem CID11170143
Molecular FormulaC31H39N8O12P
Molecular Weight746.67 g/mol
Exact Mass746.24
IUPAC Name(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C31H39N8O12P/c32-24(40)16-22(29(44)34-13-12-33-21-8-9-23(39(46)47)27-26(21)37-51-38-27)35-30(45)31(10-2-1-3-11-31)36-28(43)20(15-25(41)42)14-18-4-6-19(7-5-18)17-52(48,49)50/h4-9,20,22,33H,1-3,10-17H2,(H2,32,40)(H,34,44)(H,35,45)(H,36,43)(H,41,42)(H2,48,49,50)/t20?,22-/m0/s1
InChIKeyLKYLLHOSMFJONU-IAXKEJLGSA-N
XLogP0.85
TPSA319.31 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 50.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The IUPAC name of (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (CID 11170143) is (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is NC(=O)C[C@H](NC(=O)C1(NC(=O)C(CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The InChIKey is LKYLLHOSMFJONU-IAXKEJLGSA-N. The full InChI is InChI=1S/C31H39N8O12P/c32-24(40)16-22(29(44)34-13-12-33-21-8-9-23(39(46)47)27-26(21)37-51-38-27)35-30(45)31(10-2-1-3-11-31)36-28(43)20(15-25(41)42)14-18-4-6-19(7-5-18)17-52(48,49)50/h4-9,20,22,33H,1-3,10-17H2,(H2,32,40)(H,34,44)(H,35,45)(H,36,43)(H,41,42)(H2,48,49,50)/t20?,22-/m0/s1.
What are the key properties of (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
(3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid has a molecular weight of 746.67 g/mol, XLogP of 0.85, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[1-[[(2S)-4-amino-1-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 11170143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).