(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

C27H39ClN4O8 — CID 131726089

About (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 131726089) has the molecular formula C27H39ClN4O8 and a molecular weight of 583.08 g/mol. Its IUPAC name is (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 131726089
• Molecular Formula: C27H39ClN4O8
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.25
• IUPAC Name: (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C27H39ClN4O8/c1-17(30-23(34)21-13-9-15-32(21)26(38)40-27(2,3)4)22(33)31-20(24(35)36)12-7-8-14-29-25(37)39-16-18-10-5-6-11-19(18)28/h5-6,10-11,17,20-21H,7-9,12-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)/t17-,20-,21-/m0/s1
• InChIKey: HLWKRCNGESIPKA-YYWHXJBOSA-N
• XLogP: 3.21
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 131726089) is (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O.

What is the InChIKey of (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is HLWKRCNGESIPKA-YYWHXJBOSA-N. The full InChI is InChI=1S/C27H39ClN4O8/c1-17(30-23(34)21-13-9-15-32(21)26(38)40-27(2,3)4)22(33)31-20(24(35)36)12-7-8-14-29-25(37)39-16-18-10-5-6-11-19(18)28/h5-6,10-11,17,20-21H,7-9,12-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)/t17-,20-,21-/m0/s1.

What are the key properties of (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 583.08 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 131726089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).