N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C31H40N4O3 — CID 58659085

IUPACN-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nn(C(C)=O)cc2C1
InChIInChI=1S/C31H40N4O3/c1-21(36)33-28(16-23-10-7-6-8-11-23)29(38)19-32-31(26-13-9-12-25(17-26)30(3,4)5)15-14-27-24(18-31)20-35(34-27)22(2)37/h6-13,17,20,28-29,32,38H,14-16,18-19H2,1-5H3,(H,33,36)
InChIKeyUDFMYOOASLJHLV-UHFFFAOYSA-N
MW516.69 g/mol
LogP3.92
Rot. Bonds8

About N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 58659085) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID58659085
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC NameN-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nn(C(C)=O)cc2C1
InChIInChI=1S/C31H40N4O3/c1-21(36)33-28(16-23-10-7-6-8-11-23)29(38)19-32-31(26-13-9-12-25(17-26)30(3,4)5)15-14-27-24(18-31)20-35(34-27)22(2)37/h6-13,17,20,28-29,32,38H,14-16,18-19H2,1-5H3,(H,33,36)
InChIKeyUDFMYOOASLJHLV-UHFFFAOYSA-N
XLogP3.92
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46877606
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
CID 11671203
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69344366
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 58659085) is N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)NC(Cc1ccccc1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nn(C(C)=O)cc2C1.
What is the InChIKey of N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is UDFMYOOASLJHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-21(36)33-28(16-23-10-7-6-8-11-23)29(38)19-32-31(26-13-9-12-25(17-26)30(3,4)5)15-14-27-24(18-31)20-35(34-27)22(2)37/h6-13,17,20,28-29,32,38H,14-16,18-19H2,1-5H3,(H,33,36).
What are the key properties of N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 58659085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).