1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide

C27H34N4O5S2 — CID 24878978

About 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide

1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 24878978) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 24878978
• Molecular Formula: C27H34N4O5S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C27H34N4O5S2/c1-2-3-7-14-31(38(35,36)20-10-11-21-24(16-20)37-18-29-21)17-23(32)22(15-19-8-5-4-6-9-19)30-26(34)27(12-13-27)25(28)33/h4-6,8-11,16,18,22-23,32H,2-3,7,12-15,17H2,1H3,(H2,28,33)(H,30,34)/t22-,23+/m0/s1
• InChIKey: CAQBHFQHVSOLDD-XZOQPEGZSA-N
• XLogP: 2.83
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (CID 24878978) is 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The InChIKey is CAQBHFQHVSOLDD-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-2-3-7-14-31(38(35,36)20-10-11-21-24(16-20)37-18-29-21)17-23(32)22(15-19-8-5-4-6-9-19)30-26(34)27(12-13-27)25(28)33/h4-6,8-11,16,18,22-23,32H,2-3,7,12-15,17H2,1H3,(H2,28,33)(H,30,34)/t22-,23+/m0/s1.

What are the key properties of 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 558.73 g/mol, XLogP of 2.83, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24878978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).