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

C30H41N5O5S2 — CID 87350547

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

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87350547) has the molecular formula C30H41N5O5S2 and a molecular weight of 615.82 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(2-pyrrolidin-1-ylethylamino)-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-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 87350547
• Molecular Formula: C30H41N5O5S2
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.25
• IUPAC Name: [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(2-pyrrolidin-1-ylethylamino)-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(NCCN3CCCC3)n2)cc1
• InChI: InChI=1S/C30H41N5O5S2/c1-22(2)19-35(20-28(36)26(33-30(37)38)18-23-8-4-3-5-9-23)42(39,40)25-12-10-24(11-13-25)27-21-41-29(32-27)31-14-17-34-15-6-7-16-34/h3-5,8-13,21-22,26,28,33,36H,6-7,14-20H2,1-2H3,(H,31,32)(H,37,38)/t26-,28-/m0/s1
• InChIKey: LJJXHJUINNRHRR-XCZPVHLTSA-N
• XLogP: 4.20
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	4.20
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-(2-pyrrolidin-1-ylethylamino)-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-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 87350547) is [(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(2-pyrrolidin-1-ylethylamino)-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-(2-pyrrolidin-1-ylethylamino)-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-(2-pyrrolidin-1-ylethylamino)-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(NCCN3CCCC3)n2)cc1.

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

The InChIKey is LJJXHJUINNRHRR-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H41N5O5S2/c1-22(2)19-35(20-28(36)26(33-30(37)38)18-23-8-4-3-5-9-23)42(39,40)25-12-10-24(11-13-25)27-21-41-29(32-27)31-14-17-34-15-6-7-16-34/h3-5,8-13,21-22,26,28,33,36H,6-7,14-20H2,1-2H3,(H,31,32)(H,37,38)/t26-,28-/m0/s1.

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

[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 615.82 g/mol, XLogP of 4.20, 15 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-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87350547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).