[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid

C31H36N4O3S — CID 66832207

About [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid (PubChem CID 66832207) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid
• PubChem CID: 66832207
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid
• SMILES: CC(C)CN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1cncs1)C(=O)O
• InChI: InChI=1S/C31H36N4O3S/c1-23(2)18-34(19-25-11-13-26(14-12-25)28-10-6-7-15-33-28)21-30(36)29(16-24-8-4-3-5-9-24)35(31(37)38)20-27-17-32-22-39-27/h3-15,17,22-23,29-30,36H,16,18-21H2,1-2H3,(H,37,38)/t29-,30-/m0/s1
• InChIKey: LHKYECSIXSXDSG-KYJUHHDHSA-N
• XLogP: 5.82
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid?

The IUPAC name of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid (CID 66832207) is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid.

What is the SMILES notation for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid?

The canonical SMILES for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid is CC(C)CN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1cncs1)C(=O)O.

What is the InChIKey of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid?

The InChIKey is LHKYECSIXSXDSG-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-23(2)18-34(19-25-11-13-26(14-12-25)28-10-6-7-15-33-28)21-30(36)29(16-24-8-4-3-5-9-24)35(31(37)38)20-27-17-32-22-39-27/h3-15,17,22-23,29-30,36H,16,18-21H2,1-2H3,(H,37,38)/t29-,30-/m0/s1.

What are the key properties of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid?

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid has a molecular weight of 544.72 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid is sourced from PubChem (CID 66832207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).