(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide

C27H31N5O3 — CID 118077219

About (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide

(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide (PubChem CID 118077219) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
• PubChem CID: 118077219
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
• SMILES: CNC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C27H31N5O3/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-31-23-11-7-8-12-24(23)32(27(35)29-4)16-22(26(31)34)30-25(33)18(2)28-3/h5-14,18,22,28H,15-16H2,1-4H3,(H,29,35)(H,30,33)/t18-,22-/m0/s1
• InChIKey: ZWOABPMSDSIAAD-AVRDEDQJSA-N
• XLogP: 2.93
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide (CID 118077219) is (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide.

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

The canonical SMILES for (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide is CNC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.

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

The InChIKey is ZWOABPMSDSIAAD-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-31-23-11-7-8-12-24(23)32(27(35)29-4)16-22(26(31)34)30-25(33)18(2)28-3/h5-14,18,22,28H,15-16H2,1-4H3,(H,29,35)(H,30,33)/t18-,22-/m0/s1.

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

(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide is sourced from PubChem (CID 118077219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).