N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

C32H43N5O3 — CID 68605429

IUPACN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)nn1CC
InChIInChI=1S/C32H43N5O3/c1-3-13-26-18-11-12-19-36(26)32(40)29-21-28(35-37(29)4-2)31(39)34-27(20-24-14-7-5-8-15-24)30(38)23-33-22-25-16-9-6-10-17-25/h5-10,14-17,21,26-27,30,33,38H,3-4,11-13,18-20,22-23H2,1-2H3,(H,34,39)/t26?,27-,30+/m0/s1
InChIKeyVDFVNBASWVJTHZ-FFMXYZOHSA-N
MW545.73 g/mol
LogP4.19
Rot. Bonds13

About N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (PubChem CID 68605429) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
PubChem CID68605429
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)nn1CC
InChIInChI=1S/C32H43N5O3/c1-3-13-26-18-11-12-19-36(26)32(40)29-21-28(35-37(29)4-2)31(39)34-27(20-24-14-7-5-8-15-24)30(38)23-33-22-25-16-9-6-10-17-25/h5-10,14-17,21,26-27,30,33,38H,3-4,11-13,18-20,22-23H2,1-2H3,(H,34,39)/t26?,27-,30+/m0/s1
InChIKeyVDFVNBASWVJTHZ-FFMXYZOHSA-N
XLogP4.19
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 68604218
1-ethyl-N-[(2S,3S)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)propyl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605297
1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68608284
1-ethyl-N-[(2S,3S)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68606048
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605664
5-N-cyclopropyl-1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N-(3-hydroxypropyl)pyrazole-3,5-dicarboxamide
CID 68606129
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 74435352
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
CID 25191187
1-butyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 91103105
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (CID 68605429) is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is CCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)nn1CC.
What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The InChIKey is VDFVNBASWVJTHZ-FFMXYZOHSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-3-13-26-18-11-12-19-36(26)32(40)29-21-28(35-37(29)4-2)31(39)34-27(20-24-14-7-5-8-15-24)30(38)23-33-22-25-16-9-6-10-17-25/h5-10,14-17,21,26-27,30,33,38H,3-4,11-13,18-20,22-23H2,1-2H3,(H,34,39)/t26?,27-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is sourced from PubChem (CID 68605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).