(2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide

C28H33N3O5S2 — CID 90885752

About (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide

(2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide (PubChem CID 90885752) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide
• PubChem CID: 90885752
• Molecular Formula: C28H33N3O5S2
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.19
• IUPAC Name: (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide
• SMILES: O=C(c1nccs1)C(CCc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)N[C@H]1CCCCO1
• InChI: InChI=1S/C28H33N3O5S2/c32-26(28-29-16-18-37-28)23(15-14-21-9-3-1-4-10-21)31-27(33)24(30-25-13-7-8-17-36-25)20-38(34,35)19-22-11-5-2-6-12-22/h1-6,9-12,16,18,23-25,30H,7-8,13-15,17,19-20H2,(H,31,33)/t23?,24-,25-/m1/s1
• InChIKey: JZLISDPGOCCUDE-OPWSDZRHSA-N
• XLogP: 3.54
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide?

The IUPAC name of (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide (CID 90885752) is (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide.

What is the SMILES notation for (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide?

The canonical SMILES for (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide is O=C(c1nccs1)C(CCc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)N[C@H]1CCCCO1.

What is the InChIKey of (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide?

The InChIKey is JZLISDPGOCCUDE-OPWSDZRHSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c32-26(28-29-16-18-37-28)23(15-14-21-9-3-1-4-10-21)31-27(33)24(30-25-13-7-8-17-36-25)20-38(34,35)19-22-11-5-2-6-12-22/h1-6,9-12,16,18,23-25,30H,7-8,13-15,17,19-20H2,(H,31,33)/t23?,24-,25-/m1/s1.

What are the key properties of (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide?

(2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide has a molecular weight of 555.72 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-benzylsulfonyl-2-[[(2R)-oxan-2-yl]amino]-N-[1-oxo-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-yl]propanamide is sourced from PubChem (CID 90885752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).