(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide

C31H35N5O5S — CID 10031321

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide (PubChem CID 10031321) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide
• PubChem CID: 10031321
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C31H35N5O5S/c1-20(29(32)39)34-31(41)25(16-21-8-4-2-5-9-21)35-28(38)18-33-30(40)26(19-42)36-27(37)17-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h2-15,20,25-26,42H,16-19H2,1H3,(H2,32,39)(H,33,40)(H,34,41)(H,35,38)(H,36,37)/t20-,25-,26-/m0/s1
• InChIKey: RDELQZRERXFRJI-XZZVZQAVSA-N
• XLogP: 1.14
• TPSA: 159.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	1.14
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 (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide (CID 10031321) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide?

The InChIKey is RDELQZRERXFRJI-XZZVZQAVSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-20(29(32)39)34-31(41)25(16-21-8-4-2-5-9-21)35-28(38)18-33-30(40)26(19-42)36-27(37)17-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h2-15,20,25-26,42H,16-19H2,1H3,(H2,32,39)(H,33,40)(H,34,41)(H,35,38)(H,36,37)/t20-,25-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide?

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide has a molecular weight of 589.72 g/mol, XLogP of 1.14, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 10031321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).