(4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C29H36BrClN4O6S — CID 507497

About (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 507497) has the molecular formula C29H36BrClN4O6S and a molecular weight of 684.05 g/mol. Its IUPAC name is (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 507497
• Molecular Formula: C29H36BrClN4O6S
• Molecular Weight: 684.05 g/mol
• Exact Mass: 682.12
• IUPAC Name: (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1cccc(Br)c1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C29H36BrClN4O6S/c1-17(2)14-23(29(41)35-24(16-42)27(39)32-13-12-18-6-3-4-9-21(18)31)34-28(40)22(10-11-25(36)37)33-26(38)19-7-5-8-20(30)15-19/h3-9,15,17,22-24,42H,10-14,16H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1
• InChIKey: UFDHJRUTXJPFPU-HJOGWXRNSA-N
• XLogP: 3.37
• TPSA: 153.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 507497) is (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1cccc(Br)c1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl.

What is the InChIKey of (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UFDHJRUTXJPFPU-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H36BrClN4O6S/c1-17(2)14-23(29(41)35-24(16-42)27(39)32-13-12-18-6-3-4-9-21(18)31)34-28(40)22(10-11-25(36)37)33-26(38)19-7-5-8-20(30)15-19/h3-9,15,17,22-24,42H,10-14,16H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1.

What are the key properties of (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 684.05 g/mol, XLogP of 3.37, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 507497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).