benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

C30H40N4O6 — CID 71717699

About benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (PubChem CID 71717699) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
• PubChem CID: 71717699
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
• SMILES: CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40N4O6/c1-30(2,3)40-29(38)34-25(16-11-19-32-28(37)39-21-23-14-9-6-10-15-23)27(36)33-24(17-18-26(35)31-4)20-22-12-7-5-8-13-22/h5-10,12-15,17-18,24-25H,11,16,19-21H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/b18-17+/t24-,25-/m1/s1
• InChIKey: CLKMDGZBRZTOGL-HJQDBSAHSA-N
• XLogP: 3.62
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The IUPAC name of benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (CID 71717699) is benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.

What is the SMILES notation for benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The canonical SMILES for benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The InChIKey is CLKMDGZBRZTOGL-HJQDBSAHSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-30(2,3)40-29(38)34-25(16-11-19-32-28(37)39-21-23-14-9-6-10-15-23)27(36)33-24(17-18-26(35)31-4)20-22-12-7-5-8-13-22/h5-10,12-15,17-18,24-25H,11,16,19-21H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/b18-17+/t24-,25-/m1/s1.

What are the key properties of benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 71717699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).