1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H42F2N4O6S — CID 57397488

IUPAC1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)CCC)CN2)cc(-c2ncco2)c1
InChIInChI=1S/C33H42F2N4O6S/c1-4-8-39(9-5-2)33(42)24-16-22(15-23(17-24)32-36-7-10-45-32)31(41)38-29(14-21-12-25(34)18-26(35)13-21)30(40)28-19-27(20-37-28)46(43,44)11-6-3/h7,10,12-13,15-18,27-30,37,40H,4-6,8-9,11,14,19-20H2,1-3H3,(H,38,41)/t27-,28-,29+,30-/m1/s1
InChIKeyYDOMJVDTZBDVFM-GKIKGMKOSA-N
MW660.78 g/mol
LogP4.14
Rot. Bonds15

About 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 57397488) has the molecular formula C33H42F2N4O6S and a molecular weight of 660.78 g/mol. Its IUPAC name is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID57397488
Molecular FormulaC33H42F2N4O6S
Molecular Weight660.78 g/mol
Exact Mass660.28
IUPAC Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)CCC)CN2)cc(-c2ncco2)c1
InChIInChI=1S/C33H42F2N4O6S/c1-4-8-39(9-5-2)33(42)24-16-22(15-23(17-24)32-36-7-10-45-32)31(41)38-29(14-21-12-25(34)18-26(35)13-21)30(40)28-19-27(20-37-28)46(43,44)11-6-3/h7,10,12-13,15-18,27-30,37,40H,4-6,8-9,11,14,19-20H2,1-3H3,(H,38,41)/t27-,28-,29+,30-/m1/s1
InChIKeyYDOMJVDTZBDVFM-GKIKGMKOSA-N
XLogP4.14
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.78
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 57397488) is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)CCC)CN2)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is YDOMJVDTZBDVFM-GKIKGMKOSA-N. The full InChI is InChI=1S/C33H42F2N4O6S/c1-4-8-39(9-5-2)33(42)24-16-22(15-23(17-24)32-36-7-10-45-32)31(41)38-29(14-21-12-25(34)18-26(35)13-21)30(40)28-19-27(20-37-28)46(43,44)11-6-3/h7,10,12-13,15-18,27-30,37,40H,4-6,8-9,11,14,19-20H2,1-3H3,(H,38,41)/t27-,28-,29+,30-/m1/s1.
What are the key properties of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 660.78 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propylsulfonylpyrrolidin-2-yl]propan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 57397488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).