(2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C34H40N4O9 — CID 67122735

About (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 67122735) has the molecular formula C34H40N4O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 67122735
• Molecular Formula: C34H40N4O9
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.28
• IUPAC Name: (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: CC(C)(C)OC(=O)NN(C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)c1cccc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C34H40N4O9/c1-34(2,3)47-33(44)37-38(27-18-12-17-26(21-27)30(41)45-22-24-13-6-4-7-14-24)31(42)36-28(29(39)40)19-10-11-20-35-32(43)46-23-25-15-8-5-9-16-25/h4-9,12-18,21,28H,10-11,19-20,22-23H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)(H,39,40)/t28-/m0/s1
• InChIKey: SJBOUXXWSPIGLO-NDEPHWFRSA-N
• XLogP: 5.55
• TPSA: 172.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 67122735) is (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)NN(C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)c1cccc(C(=O)OCc2ccccc2)c1.

What is the InChIKey of (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is SJBOUXXWSPIGLO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H40N4O9/c1-34(2,3)47-33(44)37-38(27-18-12-17-26(21-27)30(41)45-22-24-13-6-4-7-14-24)31(42)36-28(29(39)40)19-10-11-20-35-32(43)46-23-25-15-8-5-9-16-25/h4-9,12-18,21,28H,10-11,19-20,22-23H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)(H,39,40)/t28-/m0/s1.

What are the key properties of (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

(2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 648.71 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 67122735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).