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

C31H32BrN5O4 — CID 22984135

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

(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 22984135) has the molecular formula C31H32BrN5O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 22984135
• Molecular Formula: C31H32BrN5O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
• InChI: InChI=1S/C31H32BrN5O4/c1-19(34-26(39)17-20-10-9-11-21(32)16-20)29(40)36-28-30(41)37(18-25(38)31(2,3)4)24-14-6-5-12-22(24)27(35-28)23-13-7-8-15-33-23/h5-16,19,28H,17-18H2,1-4H3,(H,34,39)(H,36,40)/t19-,28?/m0/s1
• InChIKey: SGZSONGBOIEROD-ZAFBDEJNSA-N
• XLogP: 3.83
• TPSA: 120.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 22984135) is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

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

The canonical SMILES for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.

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

The InChIKey is SGZSONGBOIEROD-ZAFBDEJNSA-N. The full InChI is InChI=1S/C31H32BrN5O4/c1-19(34-26(39)17-20-10-9-11-21(32)16-20)29(40)36-28-30(41)37(18-25(38)31(2,3)4)24-14-6-5-12-22(24)27(35-28)23-13-7-8-15-33-23/h5-16,19,28H,17-18H2,1-4H3,(H,34,39)(H,36,40)/t19-,28?/m0/s1.

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

(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 618.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 22984135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).