N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide

C30H41F2N3O4 — CID 68607557

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CC(O)CN2[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C30H41F2N3O4/c1-2-19-6-5-7-20(10-19)16-33-17-29(38)25(13-21-11-22(31)14-23(32)12-21)34-30(39)27-15-24(36)18-35(27)26-8-3-4-9-28(26)37/h5-7,10-12,14,24-29,33,36-38H,2-4,8-9,13,15-18H2,1H3,(H,34,39)/t24?,25-,26+,27?,28+,29+/m0/s1
InChIKeyNWNLCKIKLVGXAN-PRCRIEBSSA-N
MW545.67 g/mol
LogP2.44
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 68607557) has the molecular formula C30H41F2N3O4 and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
PubChem CID68607557
Molecular FormulaC30H41F2N3O4
Molecular Weight545.67 g/mol
Exact Mass545.31
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CC(O)CN2[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C30H41F2N3O4/c1-2-19-6-5-7-20(10-19)16-33-17-29(38)25(13-21-11-22(31)14-23(32)12-21)34-30(39)27-15-24(36)18-35(27)26-8-3-4-9-28(26)37/h5-7,10-12,14,24-29,33,36-38H,2-4,8-9,13,15-18H2,1H3,(H,34,39)/t24?,25-,26+,27?,28+,29+/m0/s1
InChIKeyNWNLCKIKLVGXAN-PRCRIEBSSA-N
XLogP2.44
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide
CID 57487427
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
CID 21086717
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 58802798
(2S,3R)-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidine-3-carboxamide
CID 58802498
2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 57487506
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 10121332
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]cyclopropanecarboxamide;hydrochloride
CID 162309358
2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487599

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide (CID 68607557) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CC(O)CN2[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is NWNLCKIKLVGXAN-PRCRIEBSSA-N. The full InChI is InChI=1S/C30H41F2N3O4/c1-2-19-6-5-7-20(10-19)16-33-17-29(38)25(13-21-11-22(31)14-23(32)12-21)34-30(39)27-15-24(36)18-35(27)26-8-3-4-9-28(26)37/h5-7,10-12,14,24-29,33,36-38H,2-4,8-9,13,15-18H2,1H3,(H,34,39)/t24?,25-,26+,27?,28+,29+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 2.44, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68607557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).