(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide

C29H28N4O6S — CID 58746618

About (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 58746618) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
• PubChem CID: 58746618
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
• SMILES: NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H28N4O6S/c30-28(36)23(15-21-11-13-22(14-12-21)25-18-27(35)33-40(25,38)39)32-29(37)24(16-19-7-3-1-4-8-19)31-26(34)17-20-9-5-2-6-10-20/h1-14,18,23-24H,15-17H2,(H2,30,36)(H,31,34)(H,32,37)(H,33,35)/t23-,24-/m0/s1
• InChIKey: JZINOMQSKFFHFP-ZEQRLZLVSA-N
• XLogP: 0.97
• TPSA: 164.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide (CID 58746618) is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide is NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?

The InChIKey is JZINOMQSKFFHFP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H28N4O6S/c30-28(36)23(15-21-11-13-22(14-12-21)25-18-27(35)33-40(25,38)39)32-29(37)24(16-19-7-3-1-4-8-19)31-26(34)17-20-9-5-2-6-10-20/h1-14,18,23-24H,15-17H2,(H2,30,36)(H,31,34)(H,32,37)(H,33,35)/t23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide?

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 560.63 g/mol, XLogP of 0.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 58746618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).