(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C33H54N4O11 — CID 11136177

IUPAC(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h12,16,21-24,26,40H,7-11,13-15,17-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+,26?/m0/s1
InChIKeyXZZJPPSLHCJREW-GEKCJSMOSA-N
MW682.81 g/mol
LogP3.04
Rot. Bonds15

About (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 11136177) has the molecular formula C33H54N4O11 and a molecular weight of 682.81 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID11136177
Molecular FormulaC33H54N4O11
Molecular Weight682.81 g/mol
Exact Mass682.38
IUPAC Name(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h12,16,21-24,26,40H,7-11,13-15,17-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+,26?/m0/s1
InChIKeyXZZJPPSLHCJREW-GEKCJSMOSA-N
XLogP3.04
TPSA212.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.81
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 11136177) is (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is XZZJPPSLHCJREW-GEKCJSMOSA-N. The full InChI is InChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h12,16,21-24,26,40H,7-11,13-15,17-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+,26?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 682.81 g/mol, XLogP of 3.04, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 11136177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).