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

C36H43BrN4O7 — CID 118076560

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

tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 118076560) has the molecular formula C36H43BrN4O7 and a molecular weight of 723.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 118076560
• Molecular Formula: C36H43BrN4O7
• Molecular Weight: 723.67 g/mol
• Exact Mass: 722.23
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CN(C(=O)CCCC(C)=O)c2ccccc21
• InChI: InChI=1S/C36H43BrN4O7/c1-22(42)11-10-14-32(43)40-21-28(38-33(44)23(2)39(6)35(46)48-36(3,4)5)34(45)41(30-13-9-8-12-29(30)40)20-27-26-17-16-25(37)19-24(26)15-18-31(27)47-7/h8-9,12-13,15-19,23,28H,10-11,14,20-21H2,1-7H3,(H,38,44)/t23-,28-/m0/s1
• InChIKey: XXEPLRCIIREXFB-FIPFOOKPSA-N
• XLogP: 5.99
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 118076560) is tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

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

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

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

The InChIKey is XXEPLRCIIREXFB-FIPFOOKPSA-N. The full InChI is InChI=1S/C36H43BrN4O7/c1-22(42)11-10-14-32(43)40-21-28(38-33(44)23(2)39(6)35(46)48-36(3,4)5)34(45)41(30-13-9-8-12-29(30)40)20-27-26-17-16-25(37)19-24(26)15-18-31(27)47-7/h8-9,12-13,15-19,23,28H,10-11,14,20-21H2,1-7H3,(H,38,44)/t23-,28-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 723.67 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118076560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).