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

C29H36N4O2 — CID 155198981

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

(2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 155198981) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 155198981
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC1CN(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C29H36N4O2/c1-20(2)16-17-32-19-25(31-28(34)21(3)30-4)29(35)33(27-15-8-7-14-26(27)32)18-23-12-9-11-22-10-5-6-13-24(22)23/h5-15,20-21,25,30H,16-19H2,1-4H3,(H,31,34)/t21-,25?/m0/s1
• InChIKey: HGJIBFVQRAYBID-BWDMCYIDSA-N
• XLogP: 4.33
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 155198981) is (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-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-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)NC1CN(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.

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

The InChIKey is HGJIBFVQRAYBID-BWDMCYIDSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-20(2)16-17-32-19-25(31-28(34)21(3)30-4)29(35)33(27-15-8-7-14-26(27)32)18-23-12-9-11-22-10-5-6-13-24(22)23/h5-15,20-21,25,30H,16-19H2,1-4H3,(H,31,34)/t21-,25?/m0/s1.

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

(2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 472.63 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 155198981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).