(4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C32H42N4O7S — CID 512522

About (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 512522) has the molecular formula C32H42N4O7S and a molecular weight of 626.78 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 512522
• Molecular Formula: C32H42N4O7S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.28
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H42N4O7S/c33-28(27(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31(41)34-23(16-17-26(37)38)29(39)35-24(18-20-10-4-1-5-11-20)30(40)36-25(19-44)32(42)43/h2-3,6-9,12-15,20,23-25,27-28,44H,1,4-5,10-11,16-19,33H2,(H,34,41)(H,35,39)(H,36,40)(H,37,38)(H,42,43)/t23-,24-,25-,28-/m0/s1
• InChIKey: UFGPLHFOVFXAAA-MGDCHWCSSA-N
• XLogP: 2.45
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 512522) is (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UFGPLHFOVFXAAA-MGDCHWCSSA-N. The full InChI is InChI=1S/C32H42N4O7S/c33-28(27(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31(41)34-23(16-17-26(37)38)29(39)35-24(18-20-10-4-1-5-11-20)30(40)36-25(19-44)32(42)43/h2-3,6-9,12-15,20,23-25,27-28,44H,1,4-5,10-11,16-19,33H2,(H,34,41)(H,35,39)(H,36,40)(H,37,38)(H,42,43)/t23-,24-,25-,28-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 626.78 g/mol, XLogP of 2.45, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 512522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).