[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate

C36H45N3O7 — CID 54387268

About [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate

[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate (PubChem CID 54387268) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate
• PubChem CID: 54387268
• Molecular Formula: C36H45N3O7
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate
• SMILES: Cc1cc(OC(=O)OCc2ccccc2)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccccc1)[C@H](C)C(N)=O
• InChI: InChI=1S/C36H45N3O7/c1-24-20-29(45-35(43)44-23-28-16-11-8-12-17-28)21-25(2)30(24)22-31(38-34(42)46-36(4,5)6)33(41)39(26(3)32(37)40)19-13-18-27-14-9-7-10-15-27/h7-12,14-17,20-21,26,31H,13,18-19,22-23H2,1-6H3,(H2,37,40)(H,38,42)/t26-,31+/m1/s1
• InChIKey: VECQWBQARWJLRN-NEEKEDPPSA-N
• XLogP: 5.79
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate?

The IUPAC name of [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate (CID 54387268) is [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate.

What is the SMILES notation for [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate?

The canonical SMILES for [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate is Cc1cc(OC(=O)OCc2ccccc2)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc1ccccc1)[C@H](C)C(N)=O.

What is the InChIKey of [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate?

The InChIKey is VECQWBQARWJLRN-NEEKEDPPSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-24-20-29(45-35(43)44-23-28-16-11-8-12-17-28)21-25(2)30(24)22-31(38-34(42)46-36(4,5)6)33(41)39(26(3)32(37)40)19-13-18-27-14-9-7-10-15-27/h7-12,14-17,20-21,26,31H,13,18-19,22-23H2,1-6H3,(H2,37,40)(H,38,42)/t26-,31+/m1/s1.

What are the key properties of [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate?

[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate has a molecular weight of 631.77 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate is sourced from PubChem (CID 54387268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).