[(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C26H28N4O6S3 — CID 70658210

About [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 70658210) has the molecular formula C26H28N4O6S3 and a molecular weight of 588.73 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 70658210
• Molecular Formula: C26H28N4O6S3
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.12
• IUPAC Name: [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: CC1C=CSC1c1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)O)cs1
• InChI: InChI=1S/C26H28N4O6S3/c1-16-11-12-37-23(16)25-28-22(15-38-25)20(13-18-7-9-19(10-8-18)30-39(34,35)36)27-24(31)21(29-26(32)33)14-17-5-3-2-4-6-17/h2-12,15-16,20-21,23,29-30H,13-14H2,1H3,(H,27,31)(H,32,33)(H,34,35,36)/t16?,20-,21-,23?/m0/s1
• InChIKey: QHNQZNZIHUTJSM-JGFDOFHKSA-N
• XLogP: 4.57
• TPSA: 157.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 70658210) is [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC1C=CSC1c1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)O)cs1.

What is the InChIKey of [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is QHNQZNZIHUTJSM-JGFDOFHKSA-N. The full InChI is InChI=1S/C26H28N4O6S3/c1-16-11-12-37-23(16)25-28-22(15-38-25)20(13-18-7-9-19(10-8-18)30-39(34,35)36)27-24(31)21(29-26(32)33)14-17-5-3-2-4-6-17/h2-12,15-16,20-21,23,29-30H,13-14H2,1H3,(H,27,31)(H,32,33)(H,34,35,36)/t16?,20-,21-,23?/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 588.73 g/mol, XLogP of 4.57, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 70658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).