tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

C36H39N5O5 — CID 118076550

About tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118076550) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 118076550
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccncc2)c2ccccc21
• InChI: InChI=1S/C36H39N5O5/c1-23-15-16-25-11-7-8-12-27(25)28(23)21-40-30-13-9-10-14-31(30)41(33(43)26-17-19-37-20-18-26)22-29(34(40)44)38-32(42)24(2)39(6)35(45)46-36(3,4)5/h7-20,24,29H,21-22H2,1-6H3,(H,38,42)/t24-,29-/m0/s1
• InChIKey: JVRYRFOGFLDQPV-OUTSHDOLSA-N
• XLogP: 5.48
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 118076550) is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccncc2)c2ccccc21.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is JVRYRFOGFLDQPV-OUTSHDOLSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-23-15-16-25-11-7-8-12-27(25)28(23)21-40-30-13-9-10-14-31(30)41(33(43)26-17-19-37-20-18-26)22-29(34(40)44)38-32(42)24(2)39(6)35(45)46-36(3,4)5/h7-20,24,29H,21-22H2,1-6H3,(H,38,42)/t24-,29-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118076550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).