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

C36H49N3O6 — CID 155513711

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

benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 155513711) has the molecular formula C36H49N3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 155513711
• Molecular Formula: C36H49N3O6
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.36
• IUPAC Name: benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C36H49N3O6/c1-3-4-5-6-7-8-9-10-14-20-33(40)37-23-16-15-19-31(39-36(43)44-26-28-17-12-11-13-18-28)35(42)38-29-21-22-30-27(2)24-34(41)45-32(30)25-29/h11-13,17-18,21-22,24-25,31H,3-10,14-16,19-20,23,26H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t31-/m0/s1
• InChIKey: ZCXHKJMFLBSVPB-HKBQPEDESA-N
• XLogP: 7.54
• TPSA: 126.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	7.54
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': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (CID 155513711) is benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

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

The InChIKey is ZCXHKJMFLBSVPB-HKBQPEDESA-N. The full InChI is InChI=1S/C36H49N3O6/c1-3-4-5-6-7-8-9-10-14-20-33(40)37-23-16-15-19-31(39-36(43)44-26-28-17-12-11-13-18-28)35(42)38-29-21-22-30-27(2)24-34(41)45-32(30)25-29/h11-13,17-18,21-22,24-25,31H,3-10,14-16,19-20,23,26H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t31-/m0/s1.

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

benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 619.80 g/mol, XLogP of 7.54, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155513711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).