tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate

C36H43BrN4O7 — CID 118077344

About tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate (PubChem CID 118077344) has the molecular formula C36H43BrN4O7 and a molecular weight of 723.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate
• PubChem CID: 118077344
• Molecular Formula: C36H43BrN4O7
• Molecular Weight: 723.67 g/mol
• Exact Mass: 722.23
• IUPAC Name: tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate
• SMILES: COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](C)CNC(=O)OC(C)(C)C)CN(C(=O)CCCC(C)=O)c2ccccc21
• InChI: InChI=1S/C36H43BrN4O7/c1-22(19-38-35(46)48-36(3,4)5)33(44)39-28-21-40(32(43)13-9-10-23(2)42)29-11-7-8-12-30(29)41(34(28)45)20-27-26-16-15-25(37)18-24(26)14-17-31(27)47-6/h7-8,11-12,14-18,22,28H,9-10,13,19-21H2,1-6H3,(H,38,46)(H,39,44)/t22-,28-/m0/s1
• InChIKey: OZZOMVINUATDAO-DWACAAAGSA-N
• XLogP: 5.90
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate (CID 118077344) is tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate is COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](C)CNC(=O)OC(C)(C)C)CN(C(=O)CCCC(C)=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The InChIKey is OZZOMVINUATDAO-DWACAAAGSA-N. The full InChI is InChI=1S/C36H43BrN4O7/c1-22(19-38-35(46)48-36(3,4)5)33(44)39-28-21-40(32(43)13-9-10-23(2)42)29-11-7-8-12-30(29)41(34(28)45)20-27-26-16-15-25(37)18-24(26)14-17-31(27)47-6/h7-8,11-12,14-18,22,28H,9-10,13,19-21H2,1-6H3,(H,38,46)(H,39,44)/t22-,28-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate has a molecular weight of 723.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-3-oxopropyl]carbamate is sourced from PubChem (CID 118077344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).