(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C35H38N4O6 — CID 118077083

About (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118077083) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 118077083
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C35H38N4O6/c1-21-15-16-23-11-7-8-12-25(23)26(21)19-38-28-13-9-10-14-29(28)39(20-27(35(38)42)37-33(40)22(2)36-3)34(41)24-17-30(43-4)32(45-6)31(18-24)44-5/h7-18,22,27,36H,19-20H2,1-6H3,(H,37,40)/t22-,27-/m0/s1
• InChIKey: FKGOLBNZPGUDLK-CUNXSJBXSA-N
• XLogP: 4.46
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118077083) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The InChIKey is FKGOLBNZPGUDLK-CUNXSJBXSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-21-15-16-23-11-7-8-12-25(23)26(21)19-38-28-13-9-10-14-29(28)39(20-27(35(38)42)37-33(40)22(2)36-3)34(41)24-17-30(43-4)32(45-6)31(18-24)44-5/h7-18,22,27,36H,19-20H2,1-6H3,(H,37,40)/t22-,27-/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 610.71 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118077083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).