(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

C34H38N4O2S — CID 10745574

About (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 10745574) has the molecular formula C34H38N4O2S and a molecular weight of 566.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
• PubChem CID: 10745574
• Molecular Formula: C34H38N4O2S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
• SMILES: C=CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)c1nccs1
• InChI: InChI=1S/C34H38N4O2S/c1-4-34(2,3)38-29(23-26-16-10-6-11-17-26)32(40)36-28(22-25-14-8-5-9-15-25)31(39)37-30(33-35-20-21-41-33)24-27-18-12-7-13-19-27/h4-21,28-30,38H,1,22-24H2,2-3H3,(H,36,40)(H,37,39)/t28-,29-,30-/m0/s1
• InChIKey: IHRAVVZUUVSXFS-DTXPUJKBSA-N
• XLogP: 5.44
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (CID 10745574) is (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is C=CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)c1nccs1.

What is the InChIKey of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The InChIKey is IHRAVVZUUVSXFS-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H38N4O2S/c1-4-34(2,3)38-29(23-26-16-10-6-11-17-26)32(40)36-28(22-25-14-8-5-9-15-25)31(39)37-30(33-35-20-21-41-33)24-27-18-12-7-13-19-27/h4-21,28-30,38H,1,22-24H2,2-3H3,(H,36,40)(H,37,39)/t28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 566.77 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 10745574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).