(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid

C31H36ClN7O9 — CID 91004620

IUPAC(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)n1c(NCCCc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)c2O)nc2ccccc21
InChIInChI=1S/C31H36ClN7O9/c1-31(2,3)48-30(46)39-23-13-7-6-11-20(23)35-27(39)33-14-8-12-21-25(41)38(28(44)36-21)16-24(40)34-15-22(26(42)43)37-29(45)47-17-18-9-4-5-10-19(18)32/h4-7,9-11,13,22,41H,8,12,14-17H2,1-3H3,(H,33,35)(H,34,40)(H,36,44)(H,37,45)(H,42,43)/t22-/m0/s1
InChIKeyWBZCOZGNHLIGPO-QFIPXVFZSA-N
MW686.12 g/mol
LogP3.21
Rot. Bonds13

About (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid

(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid (PubChem CID 91004620) has the molecular formula C31H36ClN7O9 and a molecular weight of 686.12 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid
PubChem CID91004620
Molecular FormulaC31H36ClN7O9
Molecular Weight686.12 g/mol
Exact Mass685.23
IUPAC Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)n1c(NCCCc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)c2O)nc2ccccc21
InChIInChI=1S/C31H36ClN7O9/c1-31(2,3)48-30(46)39-23-13-7-6-11-20(23)35-27(39)33-14-8-12-21-25(41)38(28(44)36-21)16-24(40)34-15-22(26(42)43)37-29(45)47-17-18-9-4-5-10-19(18)32/h4-7,9-11,13,22,41H,8,12,14-17H2,1-3H3,(H,33,35)(H,34,40)(H,36,44)(H,37,45)(H,42,43)/t22-/m0/s1
InChIKeyWBZCOZGNHLIGPO-QFIPXVFZSA-N
XLogP3.21
TPSA218.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid (CID 91004620) is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)n1c(NCCCc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)c2O)nc2ccccc21.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is WBZCOZGNHLIGPO-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36ClN7O9/c1-31(2,3)48-30(46)39-23-13-7-6-11-20(23)35-27(39)33-14-8-12-21-25(41)38(28(44)36-21)16-24(40)34-15-22(26(42)43)37-29(45)47-17-18-9-4-5-10-19(18)32/h4-7,9-11,13,22,41H,8,12,14-17H2,1-3H3,(H,33,35)(H,34,40)(H,36,44)(H,37,45)(H,42,43)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid?
(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 686.12 g/mol, XLogP of 3.21, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[4-hydroxy-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]propyl]-2-oxo-1H-imidazol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 91004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).