[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C28H39N3O8S — CID 57123161

About [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57123161) has the molecular formula C28H39N3O8S and a molecular weight of 577.70 g/mol. Its IUPAC name is [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57123161
• Molecular Formula: C28H39N3O8S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.25
• IUPAC Name: [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C28H39N3O8S/c32-27(26(29-28(33)34)20-22-6-2-1-3-7-22)21-31(39-24-8-4-5-9-24)40(35,36)25-12-10-23(11-13-25)38-19-16-30-14-17-37-18-15-30/h1-3,6-7,10-13,24,26-27,29,32H,4-5,8-9,14-21H2,(H,33,34)/t26-,27+/m0/s1
• InChIKey: YWMUOXLICOMUJN-RRPNLBNLSA-N
• XLogP: 2.50
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57123161) is [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is YWMUOXLICOMUJN-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H39N3O8S/c32-27(26(29-28(33)34)20-22-6-2-1-3-7-22)21-31(39-24-8-4-5-9-24)40(35,36)25-12-10-23(11-13-25)38-19-16-30-14-17-37-18-15-30/h1-3,6-7,10-13,24,26-27,29,32H,4-5,8-9,14-21H2,(H,33,34)/t26-,27+/m0/s1.

What are the key properties of [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 577.70 g/mol, XLogP of 2.50, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57123161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).