benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

C33H44N4O6 — CID 71720127

About benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (PubChem CID 71720127) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
• PubChem CID: 71720127
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
• SMILES: CN(C)C(=O)/C=C/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44N4O6/c1-33(2,3)43-32(41)36-28(20-14-22-34-31(40)42-24-26-17-10-7-11-18-26)30(39)35-27(23-25-15-8-6-9-16-25)19-12-13-21-29(38)37(4)5/h6-13,15-19,21,27-28H,14,20,22-24H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/b19-12+,21-13+/t27-,28-/m1/s1
• InChIKey: OTVOGPIRNXBFOT-RSVLVLEDSA-N
• XLogP: 4.51
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The IUPAC name of benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (CID 71720127) is benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.

What is the SMILES notation for benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The canonical SMILES for benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is CN(C)C(=O)/C=C/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-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

The InChIKey is OTVOGPIRNXBFOT-RSVLVLEDSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-33(2,3)43-32(41)36-28(20-14-22-34-31(40)42-24-26-17-10-7-11-18-26)30(39)35-27(23-25-15-8-6-9-16-25)19-12-13-21-29(38)37(4)5/h6-13,15-19,21,27-28H,14,20,22-24H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/b19-12+,21-13+/t27-,28-/m1/s1.

What are the key properties of benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?

benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 4.51, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4R)-5-[[(2S,3E,5E)-7-(dimethylamino)-7-oxo-1-phenylhepta-3,5-dien-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 71720127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).