[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate

C32H31N3O9S2 — CID 87057778

IUPAC[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@@H](COCc1ccccc1)OC(=O)NC=S(=O)=O
InChIInChI=1S/C32H31N3O9S2/c1-21-28(27(43-31(37)33-20-45(38)39)19-42-18-22-6-4-3-5-7-22)29(44-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32(16-17-32)30(36)35-46(2,40)41/h3-15,20,27H,16-19H2,1-2H3,(H,33,37)(H,35,36)/t27-/m1/s1
InChIKeyXWLQIYOWOZWDJU-HHHXNRCGSA-N
MW665.75 g/mol
LogP4.05
Rot. Bonds12

About [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate

[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate (PubChem CID 87057778) has the molecular formula C32H31N3O9S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate
PubChem CID87057778
Molecular FormulaC32H31N3O9S2
Molecular Weight665.75 g/mol
Exact Mass665.15
IUPAC Name[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@@H](COCc1ccccc1)OC(=O)NC=S(=O)=O
InChIInChI=1S/C32H31N3O9S2/c1-21-28(27(43-31(37)33-20-45(38)39)19-42-18-22-6-4-3-5-7-22)29(44-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32(16-17-32)30(36)35-46(2,40)41/h3-15,20,27H,16-19H2,1-2H3,(H,33,37)(H,35,36)/t27-/m1/s1
InChIKeyXWLQIYOWOZWDJU-HHHXNRCGSA-N
XLogP4.05
TPSA170.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.75
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate?
The IUPAC name of [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate (CID 87057778) is [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate.
What is the SMILES notation for [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate?
The canonical SMILES for [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@@H](COCc1ccccc1)OC(=O)NC=S(=O)=O.
What is the InChIKey of [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate?
The InChIKey is XWLQIYOWOZWDJU-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H31N3O9S2/c1-21-28(27(43-31(37)33-20-45(38)39)19-42-18-22-6-4-3-5-7-22)29(44-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32(16-17-32)30(36)35-46(2,40)41/h3-15,20,27H,16-19H2,1-2H3,(H,33,37)(H,35,36)/t27-/m1/s1.
What are the key properties of [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate?
[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate has a molecular weight of 665.75 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate is sourced from PubChem (CID 87057778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).