(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide

C32H38N5O6S2+ — CID 145484248

About (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide

(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide (PubChem CID 145484248) has the molecular formula C32H38N5O6S2+ and a molecular weight of 652.82 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide
• PubChem CID: 145484248
• Molecular Formula: C32H38N5O6S2+
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.23
• IUPAC Name: (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide
• SMILES: CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[N+](Cc2cccnc2)=C(O)O1)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C32H37N5O6S2/c1-3-22(2)17-37(45(41,42)25-11-12-26-30(15-25)44-21-34-26)19-28(38)27(14-23-8-5-4-6-9-23)35-31(39)29-20-36(32(40)43-29)18-24-10-7-13-33-16-24/h4-13,15-16,21-22,27-29,38H,3,14,17-20H2,1-2H3,(H,35,39)/p+1/t22-,27+,28-,29+/m1/s1
• InChIKey: JLZAHQJPHYRZQU-URENDEMCSA-O
• XLogP: 3.34
• TPSA: 144.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide?

The IUPAC name of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide (CID 145484248) is (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide.

What is the SMILES notation for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide?

The canonical SMILES for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide is CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[N+](Cc2cccnc2)=C(O)O1)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide?

The InChIKey is JLZAHQJPHYRZQU-URENDEMCSA-O. The full InChI is InChI=1S/C32H37N5O6S2/c1-3-22(2)17-37(45(41,42)25-11-12-26-30(15-25)44-21-34-26)19-28(38)27(14-23-8-5-4-6-9-23)35-31(39)29-20-36(32(40)43-29)18-24-10-7-13-33-16-24/h4-13,15-16,21-22,27-29,38H,3,14,17-20H2,1-2H3,(H,35,39)/p+1/t22-,27+,28-,29+/m1/s1.

What are the key properties of (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide?

(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide has a molecular weight of 652.82 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2R)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxy-3-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-oxazol-3-ium-5-carboxamide is sourced from PubChem (CID 145484248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).