(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate

C45H52N8O4 — CID 157307884

IUPAC(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccccc1.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O3.C20H22N4O/c1-5-29-20(16-21(28-29)19-11-13-26-14-12-19)17-23(30)22(15-18-9-7-6-8-10-18)27-24(31)32-25(2,3)4;1-2-24-17(13-19(23-24)16-8-10-22-11-9-16)14-20(25)18(21)12-15-6-4-3-5-7-15/h6-14,16,22H,5,15,17H2,1-4H3,(H,27,31);3-11,13,18H,2,12,14,21H2,1H3/t22-;18-/m00/s1
InChIKeyBCRVVUJQTCTGSR-XHBOBUFASA-N
MW768.96 g/mol
LogP6.86
Rot. Bonds15

About (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate

(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 157307884) has the molecular formula C45H52N8O4 and a molecular weight of 768.96 g/mol. Its IUPAC name is (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID157307884
Molecular FormulaC45H52N8O4
Molecular Weight768.96 g/mol
Exact Mass768.41
IUPAC Name(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccccc1.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O3.C20H22N4O/c1-5-29-20(16-21(28-29)19-11-13-26-14-12-19)17-23(30)22(15-18-9-7-6-8-10-18)27-24(31)32-25(2,3)4;1-2-24-17(13-19(23-24)16-8-10-22-11-9-16)14-20(25)18(21)12-15-6-4-3-5-7-15/h6-14,16,22H,5,15,17H2,1-4H3,(H,27,31);3-11,13,18H,2,12,14,21H2,1H3/t22-;18-/m00/s1
InChIKeyBCRVVUJQTCTGSR-XHBOBUFASA-N
XLogP6.86
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158998678
tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline
CID 160540412
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
CID 158379154
tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70865482
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate (CID 157307884) is (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate is CCn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccccc1.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is BCRVVUJQTCTGSR-XHBOBUFASA-N. The full InChI is InChI=1S/C25H30N4O3.C20H22N4O/c1-5-29-20(16-21(28-29)19-11-13-26-14-12-19)17-23(30)22(15-18-9-7-6-8-10-18)27-24(31)32-25(2,3)4;1-2-24-17(13-19(23-24)16-8-10-22-11-9-16)14-20(25)18(21)12-15-6-4-3-5-7-15/h6-14,16,22H,5,15,17H2,1-4H3,(H,27,31);3-11,13,18H,2,12,14,21H2,1H3/t22-;18-/m00/s1.
What are the key properties of (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 768.96 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 157307884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).