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

C32H40N6O3 — CID 118076813

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

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118076813) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 118076813
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CN2CCN(C)CC2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C32H40N6O3/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-38-29-12-8-7-11-28(29)37(30(39)21-36-17-15-35(4)16-18-36)20-27(32(38)41)34-31(40)23(2)33-3/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,40)/t23-,27-/m0/s1
• InChIKey: GEPDCKPUAWJVJS-HOFKKMOUSA-N
• XLogP: 2.37
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118076813) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-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]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CN2CCN(C)CC2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

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

The InChIKey is GEPDCKPUAWJVJS-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-38-29-12-8-7-11-28(29)37(30(39)21-36-17-15-35(4)16-18-36)20-27(32(38)41)34-31(40)23(2)33-3/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,40)/t23-,27-/m0/s1.

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

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 556.71 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118076813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).