[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

C31H33F2N7O7S — CID 165147759

IUPAC[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5nccn5)cn4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C31H33F2N7O7S/c1-2-48(43,44)26-10-5-20(6-11-26)27(19-46-31(34)42)38-29(41)21-3-7-22(8-4-21)39-17-25(15-24(39)18-45-30(32)33)47-28-12-9-23(16-35-28)40-36-13-14-37-40/h3-14,16,24-25,27,30H,2,15,17-19H2,1H3,(H2,34,42)(H,38,41)/t24-,25-,27-/m0/s1
InChIKeyQHVBVSKVWHQLCD-KLJDGLGGSA-N
MW685.71 g/mol
LogP3.29
Rot. Bonds14

About [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate

[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (PubChem CID 165147759) has the molecular formula C31H33F2N7O7S and a molecular weight of 685.71 g/mol. Its IUPAC name is [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
PubChem CID165147759
Molecular FormulaC31H33F2N7O7S
Molecular Weight685.71 g/mol
Exact Mass685.21
IUPAC Name[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5nccn5)cn4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C31H33F2N7O7S/c1-2-48(43,44)26-10-5-20(6-11-26)27(19-46-31(34)42)38-29(41)21-3-7-22(8-4-21)39-17-25(15-24(39)18-45-30(32)33)47-28-12-9-23(16-35-28)40-36-13-14-37-40/h3-14,16,24-25,27,30H,2,15,17-19H2,1H3,(H2,34,42)(H,38,41)/t24-,25-,27-/m0/s1
InChIKeyQHVBVSKVWHQLCD-KLJDGLGGSA-N
XLogP3.29
TPSA180.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The IUPAC name of [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate (CID 165147759) is [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The canonical SMILES for [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is CCS(=O)(=O)c1ccc([C@H](COC(N)=O)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(-n5nccn5)cn4)C[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
The InChIKey is QHVBVSKVWHQLCD-KLJDGLGGSA-N. The full InChI is InChI=1S/C31H33F2N7O7S/c1-2-48(43,44)26-10-5-20(6-11-26)27(19-46-31(34)42)38-29(41)21-3-7-22(8-4-21)39-17-25(15-24(39)18-45-30(32)33)47-28-12-9-23(16-35-28)40-36-13-14-37-40/h3-14,16,24-25,27,30H,2,15,17-19H2,1H3,(H2,34,42)(H,38,41)/t24-,25-,27-/m0/s1.
What are the key properties of [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate?
[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate has a molecular weight of 685.71 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate is sourced from PubChem (CID 165147759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).