(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C27H25BrN4O3 — CID 70144574

About (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 70144574) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 70144574
• Molecular Formula: C27H25BrN4O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.11
• IUPAC Name: (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C27H25BrN4O3/c1-17(29-23(33)16-18-9-8-12-20(28)15-18)26(34)31-25-27(35)32(2)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,17,25H,16H2,1-2H3,(H,29,33)(H,31,34)/t17-,25+/m0/s1
• InChIKey: KKEUGNUDCWTXDC-SSOJOUAXSA-N
• XLogP: 3.45
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 70144574) is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The InChIKey is KKEUGNUDCWTXDC-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-17(29-23(33)16-18-9-8-12-20(28)15-18)26(34)31-25-27(35)32(2)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,17,25H,16H2,1-2H3,(H,29,33)(H,31,34)/t17-,25+/m0/s1.

What are the key properties of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 533.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 70144574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).