4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole

C28H27N4O5S2- — CID 134173739

About 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole (PubChem CID 134173739) has the molecular formula C28H27N4O5S2- and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole
• PubChem CID: 134173739
• Molecular Formula: C28H27N4O5S2-
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.14
• IUPAC Name: 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole
• SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1csc(-c2ccccc2)n1
• InChI: InChI=1S/C28H28N4O5S2/c1-37-28(34)31-24(17-19-8-4-2-5-9-19)26(33)29-23(16-20-12-14-22(15-13-20)32-39(35)36)25-18-38-27(30-25)21-10-6-3-7-11-21/h2-15,18,23-24,32H,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36)/p-1/t23-,24-/m0/s1
• InChIKey: LBYYMYMLHORBOW-ZEQRLZLVSA-M
• XLogP: 4.38
• TPSA: 132.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole?

The IUPAC name of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole (CID 134173739) is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole.

What is the SMILES notation for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole?

The canonical SMILES for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1csc(-c2ccccc2)n1.

What is the InChIKey of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole?

The InChIKey is LBYYMYMLHORBOW-ZEQRLZLVSA-M. The full InChI is InChI=1S/C28H28N4O5S2/c1-37-28(34)31-24(17-19-8-4-2-5-9-19)26(33)29-23(16-20-12-14-22(15-13-20)32-39(35)36)25-18-38-27(30-25)21-10-6-3-7-11-21/h2-15,18,23-24,32H,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36)/p-1/t23-,24-/m0/s1.

What are the key properties of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole?

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole has a molecular weight of 563.68 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 134173739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).