(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C37H41BrN4O5 — CID 155199103

About (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 155199103) has the molecular formula C37H41BrN4O5 and a molecular weight of 701.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 155199103
• Molecular Formula: C37H41BrN4O5
• Molecular Weight: 701.66 g/mol
• Exact Mass: 700.23
• IUPAC Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(O)c2ccc(C(=O)C(C)(C)C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C37H41BrN4O5/c1-22(39-5)34(44)40-29-21-42(35(45)24-13-11-23(12-14-24)33(43)37(2,3)4)31-10-8-7-9-30(31)41(36(29)46)20-28-27-17-16-26(38)19-25(27)15-18-32(28)47-6/h7-19,22,29,35,39,45H,20-21H2,1-6H3,(H,40,44)/t22-,29-,35?/m0/s1
• InChIKey: GBUSEYJMYGTENS-HUINHVGJSA-N
• XLogP: 5.98
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 155199103) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(O)c2ccc(C(=O)C(C)(C)C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is GBUSEYJMYGTENS-HUINHVGJSA-N. The full InChI is InChI=1S/C37H41BrN4O5/c1-22(39-5)34(44)40-29-21-42(35(45)24-13-11-23(12-14-24)33(43)37(2,3)4)31-10-8-7-9-30(31)41(36(29)46)20-28-27-17-16-26(38)19-25(27)15-18-32(28)47-6/h7-19,22,29,35,39,45H,20-21H2,1-6H3,(H,40,44)/t22-,29-,35?/m0/s1.

What are the key properties of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 701.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[[4-(2,2-dimethylpropanoyl)phenyl]-hydroxymethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 155199103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).