[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H36N2O8S — CID 5279200

IUPAC[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)OC2CCCC2)cc1
InChIInChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1
InChIKeyJKDFYDZDPMZNMV-AYRHNUGRSA-N
MW548.66 g/mol
LogP3.05
Rot. Bonds12

About [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 5279200) has the molecular formula C27H36N2O8S and a molecular weight of 548.66 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID5279200
Molecular FormulaC27H36N2O8S
Molecular Weight548.66 g/mol
Exact Mass548.22
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)OC2CCCC2)cc1
InChIInChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1
InChIKeyJKDFYDZDPMZNMV-AYRHNUGRSA-N
XLogP3.05
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 5279200) is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)OC2CCCC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is JKDFYDZDPMZNMV-AYRHNUGRSA-N. The full InChI is InChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5279200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).