methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate

C32H38N4O5 — CID 118086577

About methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate

methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate (PubChem CID 118086577) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate
• PubChem CID: 118086577
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)OC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C32H38N4O5/c1-21-17-18-23-11-5-6-12-24(23)25(21)19-36-28-14-8-7-13-27(28)35(29(37)15-9-10-16-30(38)41-4)20-26(32(36)40)34-31(39)22(2)33-3/h5-8,11-14,17-18,22,26,33H,9-10,15-16,19-20H2,1-4H3,(H,34,39)/t22-,26-/m0/s1
• InChIKey: XQQUXXXVYVMKQR-NVQXNPDNSA-N
• XLogP: 3.85
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate?

The IUPAC name of methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate (CID 118086577) is methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate?

The canonical SMILES for methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)OC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate?

The InChIKey is XQQUXXXVYVMKQR-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-21-17-18-23-11-5-6-12-24(23)25(21)19-36-28-14-8-7-13-27(28)35(29(37)15-9-10-16-30(38)41-4)20-26(32(36)40)34-31(39)22(2)33-3/h5-8,11-14,17-18,22,26,33H,9-10,15-16,19-20H2,1-4H3,(H,34,39)/t22-,26-/m0/s1.

What are the key properties of methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate?

methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate has a molecular weight of 558.68 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 118086577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).