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

C25H28N4O2 — CID 72714293

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

(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 72714293) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 72714293
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1
• InChIKey: SFOIEDLMYJHJGW-UWJYYQICSA-N
• XLogP: 2.92
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 72714293) is (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.

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

The InChIKey is SFOIEDLMYJHJGW-UWJYYQICSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)/t17-,21-/m0/s1.

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

(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 416.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 72714293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).