4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

C27H33N4O5S2- — CID 134174160

About 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134174160) has the molecular formula C27H33N4O5S2- and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
• PubChem CID: 134174160
• Molecular Formula: C27H33N4O5S2-
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.19
• IUPAC Name: 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
• SMILES: CCc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H34N4O5S2/c1-5-20-17-37-25(28-20)23(16-19-11-13-21(14-12-19)31-38(34)35)29-24(32)22(15-18-9-7-6-8-10-18)30-26(33)36-27(2,3)4/h6-14,17,22-23,31H,5,15-16H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/p-1/t22-,23+/m1/s1
• InChIKey: IIEDEBKSBXJNHM-PKTZIBPZSA-M
• XLogP: 4.45
• TPSA: 132.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.45
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-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The IUPAC name of 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (CID 134174160) is 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

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

The canonical SMILES for 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)[O-])cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1.

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

The InChIKey is IIEDEBKSBXJNHM-PKTZIBPZSA-M. The full InChI is InChI=1S/C27H34N4O5S2/c1-5-20-17-37-25(28-20)23(16-19-11-13-21(14-12-19)31-38(34)35)29-24(32)22(15-18-9-7-6-8-10-18)30-26(33)36-27(2,3)4/h6-14,17,22-23,31H,5,15-16H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/p-1/t22-,23+/m1/s1.

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

4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 557.72 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134174160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).