benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate

C34H40N4O9 — CID 10675734

About benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate

benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate (PubChem CID 10675734) has the molecular formula C34H40N4O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
• PubChem CID: 10675734
• Molecular Formula: C34H40N4O9
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.28
• IUPAC Name: benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
• SMILES: COc1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H40N4O9/c1-34(2,3)47-33(42)37-29(20-23-10-14-26(15-11-23)38(43)44)32(41)36-28(18-19-30(39)46-22-25-8-6-5-7-9-25)31(40)35-21-24-12-16-27(45-4)17-13-24/h5-17,28-29H,18-22H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/t28-,29-/m0/s1
• InChIKey: PJRRQNAAUOWTLE-VMPREFPWSA-N
• XLogP: 4.36
• TPSA: 175.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate?

The IUPAC name of benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate (CID 10675734) is benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate is COc1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate?

The InChIKey is PJRRQNAAUOWTLE-VMPREFPWSA-N. The full InChI is InChI=1S/C34H40N4O9/c1-34(2,3)47-33(42)37-29(20-23-10-14-26(15-11-23)38(43)44)32(41)36-28(18-19-30(39)46-22-25-8-6-5-7-9-25)31(40)35-21-24-12-16-27(45-4)17-13-24/h5-17,28-29H,18-22H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/t28-,29-/m0/s1.

What are the key properties of benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate?

benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate has a molecular weight of 648.71 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10675734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).