[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

C29H33N5O5S2 — CID 87350637

About [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87350637) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 87350637
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(-c2csc(Nc3ccncc3)n2)cc1
• InChI: InChI=1S/C29H33N5O5S2/c1-20(2)17-34(18-27(35)25(33-29(36)37)16-21-6-4-3-5-7-21)41(38,39)24-10-8-22(9-11-24)26-19-40-28(32-26)31-23-12-14-30-15-13-23/h3-15,19-20,25,27,33,35H,16-18H2,1-2H3,(H,36,37)(H,30,31,32)/t25-,27-/m0/s1
• InChIKey: KEGRITMCUICWOZ-BDYUSTAISA-N
• XLogP: 4.84
• TPSA: 144.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 87350637) is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(-c2csc(Nc3ccncc3)n2)cc1.

What is the InChIKey of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is KEGRITMCUICWOZ-BDYUSTAISA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-20(2)17-34(18-27(35)25(33-29(36)37)16-21-6-4-3-5-7-21)41(38,39)24-10-8-22(9-11-24)26-19-40-28(32-26)31-23-12-14-30-15-13-23/h3-15,19-20,25,27,33,35H,16-18H2,1-2H3,(H,36,37)(H,30,31,32)/t25-,27-/m0/s1.

What are the key properties of [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 595.75 g/mol, XLogP of 4.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87350637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).