(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid

C27H30ClN7O7 — CID 59953087

IUPAC(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCn1c(NCCC[C@@H]2NC(=O)N(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)C2=O)nc2ccccc21
InChIInChI=1S/C27H30ClN7O7/c1-34-21-11-5-4-9-18(21)31-25(34)29-12-6-10-19-23(37)35(26(40)32-19)14-22(36)30-13-20(24(38)39)33-27(41)42-15-16-7-2-3-8-17(16)28/h2-5,7-9,11,19-20H,6,10,12-15H2,1H3,(H,29,31)(H,30,36)(H,32,40)(H,33,41)(H,38,39)/t19-,20-/m0/s1
InChIKeyBAWVSRHMDJGZOE-PMACEKPBSA-N
MW600.03 g/mol
LogP1.84
Rot. Bonds13

About (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid

(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 59953087) has the molecular formula C27H30ClN7O7 and a molecular weight of 600.03 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID59953087
Molecular FormulaC27H30ClN7O7
Molecular Weight600.03 g/mol
Exact Mass599.19
IUPAC Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCn1c(NCCC[C@@H]2NC(=O)N(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)C2=O)nc2ccccc21
InChIInChI=1S/C27H30ClN7O7/c1-34-21-11-5-4-9-18(21)31-25(34)29-12-6-10-19-23(37)35(26(40)32-19)14-22(36)30-13-20(24(38)39)33-27(41)42-15-16-7-2-3-8-17(16)28/h2-5,7-9,11,19-20H,6,10,12-15H2,1H3,(H,29,31)(H,30,36)(H,32,40)(H,33,41)(H,38,39)/t19-,20-/m0/s1
InChIKeyBAWVSRHMDJGZOE-PMACEKPBSA-N
XLogP1.84
TPSA183.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.03
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic 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 (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (CID 59953087) is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is Cn1c(NCCC[C@@H]2NC(=O)N(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)C2=O)nc2ccccc21.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is BAWVSRHMDJGZOE-PMACEKPBSA-N. The full InChI is InChI=1S/C27H30ClN7O7/c1-34-21-11-5-4-9-18(21)31-25(34)29-12-6-10-19-23(37)35(26(40)32-19)14-22(36)30-13-20(24(38)39)33-27(41)42-15-16-7-2-3-8-17(16)28/h2-5,7-9,11,19-20H,6,10,12-15H2,1H3,(H,29,31)(H,30,36)(H,32,40)(H,33,41)(H,38,39)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 600.03 g/mol, XLogP of 1.84, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-3-[[2-[(4S)-4-[3-[(1-methylbenzimidazol-2-yl)amino]propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 59953087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).