benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate

C29H35N3O7 — CID 11478207

About benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate

benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate (PubChem CID 11478207) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
• PubChem CID: 11478207
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)ccc12
• InChI: InChI=1S/C29H35N3O7/c1-19-15-26(34)38-24-16-22(12-13-23(19)24)31-25(33)17-21(11-8-14-30-27(35)39-29(2,3)4)32-28(36)37-18-20-9-6-5-7-10-20/h5-7,9-10,12-13,15-16,21H,8,11,14,17-18H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t21-/m0/s1
• InChIKey: GVLWYDODJGXPHO-NRFANRHFSA-N
• XLogP: 5.03
• TPSA: 135.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate?

The IUPAC name of benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate (CID 11478207) is benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)C[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)ccc12.

What is the InChIKey of benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate?

The InChIKey is GVLWYDODJGXPHO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-19-15-26(34)38-24-16-22(12-13-23(19)24)31-25(33)17-21(11-8-14-30-27(35)39-29(2,3)4)32-28(36)37-18-20-9-6-5-7-10-20/h5-7,9-10,12-13,15-16,21H,8,11,14,17-18H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t21-/m0/s1.

What are the key properties of benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate?

benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate has a molecular weight of 537.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 11478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).