(2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide

C31H40N6O9 — CID 160848373

About (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide

(2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide (PubChem CID 160848373) has the molecular formula C31H40N6O9 and a molecular weight of 640.69 g/mol. Its IUPAC name is (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide
• PubChem CID: 160848373
• Molecular Formula: C31H40N6O9
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.29
• IUPAC Name: (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NCC(=O)Cc1ccc(/N=N/c2ccc(NC(=O)CN)cc2)cc1)C(=O)O.O=C=O
• InChI: InChI=1S/C30H40N6O7.CO2/c1-30(2,3)43-29(42)34-25(28(40)41)7-5-4-6-8-26(38)32-19-24(37)17-20-9-11-22(12-10-20)35-36-23-15-13-21(14-16-23)33-27(39)18-31;2-1-3/h9-16,25H,4-8,17-19,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,42)(H,40,41);/b36-35+;/t25-;/m0./s1
• InChIKey: SIYAJMVHOVMRNE-YVZMPKAGSA-N
• XLogP: 3.57
• TPSA: 235.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide?

The IUPAC name of (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide (CID 160848373) is (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide.

What is the SMILES notation for (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide?

The canonical SMILES for (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide is CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NCC(=O)Cc1ccc(/N=N/c2ccc(NC(=O)CN)cc2)cc1)C(=O)O.O=C=O.

What is the InChIKey of (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide?

The InChIKey is SIYAJMVHOVMRNE-YVZMPKAGSA-N. The full InChI is InChI=1S/C30H40N6O7.CO2/c1-30(2,3)43-29(42)34-25(28(40)41)7-5-4-6-8-26(38)32-19-24(37)17-20-9-11-22(12-10-20)35-36-23-15-13-21(14-16-23)33-27(39)18-31;2-1-3/h9-16,25H,4-8,17-19,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,42)(H,40,41);/b36-35+;/t25-;/m0./s1.

What are the key properties of (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide?

(2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide has a molecular weight of 640.69 g/mol, XLogP of 3.57, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[[3-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]phenyl]-2-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid;carbon dioxide is sourced from PubChem (CID 160848373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).