(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide

C40H50N4O4 — CID 54259195

IUPAC(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C2CC3CC(C2C)C3(C)C)CC1
InChIInChI=1S/C40H50N4O4/c1-25-9-5-8-12-35(25)42-15-17-43(18-16-42)39(48)34(20-27-13-14-28-10-6-7-11-29(28)19-27)41-37(46)36-23-31(45)24-44(36)38(47)32-21-30-22-33(26(32)2)40(30,3)4/h5-14,19,26,30-34,36,45H,15-18,20-24H2,1-4H3,(H,41,46)/t26?,30?,31-,32?,33?,34?,36?/m1/s1
InChIKeyRCGRKBPMRKFETK-HANDJPLQSA-N
MW650.86 g/mol
LogP4.80
Rot. Bonds7

About (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide

(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 54259195) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID54259195
Molecular FormulaC40H50N4O4
Molecular Weight650.86 g/mol
Exact Mass650.38
IUPAC Name(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C2CC3CC(C2C)C3(C)C)CC1
InChIInChI=1S/C40H50N4O4/c1-25-9-5-8-12-35(25)42-15-17-43(18-16-42)39(48)34(20-27-13-14-28-10-6-7-11-29(28)19-27)41-37(46)36-23-31(45)24-44(36)38(47)32-21-30-22-33(26(32)2)40(30,3)4/h5-14,19,26,30-34,36,45H,15-18,20-24H2,1-4H3,(H,41,46)/t26?,30?,31-,32?,33?,34?,36?/m1/s1
InChIKeyRCGRKBPMRKFETK-HANDJPLQSA-N
XLogP4.80
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 54477879
(4R)-1-[3-(dimethylcarbamoyl)adamantane-1-carbonyl]-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 59955453
(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[3-(4-methylpiperazine-1-carbonyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
CID 59955434
(4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide
CID 158986441
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
[(5S)-5-[[(2S,4S)-1-[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]-4-azaniumylpyrrolidine-2-carbonyl]amino]-6-amino-6-oxohexyl]-(diaminomethylidene)azanium
CID 156664156
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69075433
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(1,3-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375057
(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375049
(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375014
N-[(2R)-3-(4-chlorophenyl)-1-[(3R)-4-methyl-3-(naphthalen-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 59295766
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide (CID 54259195) is (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide is Cc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C2CC3CC(C2C)C3(C)C)CC1.
What is the InChIKey of (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is RCGRKBPMRKFETK-HANDJPLQSA-N. The full InChI is InChI=1S/C40H50N4O4/c1-25-9-5-8-12-35(25)42-15-17-43(18-16-42)39(48)34(20-27-13-14-28-10-6-7-11-29(28)19-27)41-37(46)36-23-31(45)24-44(36)38(47)32-21-30-22-33(26(32)2)40(30,3)4/h5-14,19,26,30-34,36,45H,15-18,20-24H2,1-4H3,(H,41,46)/t26?,30?,31-,32?,33?,34?,36?/m1/s1.
What are the key properties of (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide?
(4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 650.86 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 54259195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).