(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

C30H29BrN4O5 — CID 149470080

About (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (PubChem CID 149470080) has the molecular formula C30H29BrN4O5 and a molecular weight of 605.49 g/mol. Its IUPAC name is (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• PubChem CID: 149470080
• Molecular Formula: C30H29BrN4O5
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.13
• IUPAC Name: (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C30H29BrN4O5/c1-4-18(2)28(36)33-23-17-35(30(38)27-13-14-32-40-27)25-8-6-5-7-24(25)34(29(23)37)16-22-21-11-10-20(31)15-19(21)9-12-26(22)39-3/h5-15,18,23H,4,16-17H2,1-3H3,(H,33,36)/t18-,23+/m1/s1
• InChIKey: ZBERYHDUVZRMCT-JPYJTQIMSA-N
• XLogP: 5.32
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (CID 149470080) is (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The InChIKey is ZBERYHDUVZRMCT-JPYJTQIMSA-N. The full InChI is InChI=1S/C30H29BrN4O5/c1-4-18(2)28(36)33-23-17-35(30(38)27-13-14-32-40-27)25-8-6-5-7-24(25)34(29(23)37)16-22-21-11-10-20(31)15-19(21)9-12-26(22)39-3/h5-15,18,23H,4,16-17H2,1-3H3,(H,33,36)/t18-,23+/m1/s1.

What are the key properties of (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide has a molecular weight of 605.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 149470080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).