[(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H39N3O6S2 — CID 145483803

About [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 145483803) has the molecular formula C29H39N3O6S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 145483803
• Molecular Formula: C29H39N3O6S2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.23
• IUPAC Name: [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C29H39N3O6S2/c1-4-5-9-16-32(40(36,37)24-14-15-25-28(18-24)39-20-30-25)19-27(34)26(17-23-10-7-6-8-11-23)31-29(35)38-22(3)13-12-21(2)33/h6-8,10-11,14-15,18,20,22,26-27,34H,4-5,9,12-13,16-17,19H2,1-3H3,(H,31,35)/t22-,26-,27+/m0/s1
• InChIKey: KRCYPSCTDIXRIA-WDDWZANVSA-N
• XLogP: 4.93
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 145483803) is [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is KRCYPSCTDIXRIA-WDDWZANVSA-N. The full InChI is InChI=1S/C29H39N3O6S2/c1-4-5-9-16-32(40(36,37)24-14-15-25-28(18-24)39-20-30-25)19-27(34)26(17-23-10-7-6-8-11-23)31-29(35)38-22(3)13-12-21(2)33/h6-8,10-11,14-15,18,20,22,26-27,34H,4-5,9,12-13,16-17,19H2,1-3H3,(H,31,35)/t22-,26-,27+/m0/s1.

What are the key properties of [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 589.78 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 145483803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).