(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide

C25H30N4O3 — CID 92604155

IUPAC(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESC[C@@]1(C(=O)c2ccccc2N)[C@H](C(=O)NCc2ccncc2)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C25H30N4O3/c1-25(22(30)18-9-5-6-10-19(18)26)20(23(31)28-15-16-11-13-27-14-12-16)21(25)24(32)29-17-7-3-2-4-8-17/h5-6,9-14,17,20-21H,2-4,7-8,15,26H2,1H3,(H,28,31)(H,29,32)/t20-,21+,25+/m0/s1
InChIKeyLHIFJAYPERTLMM-BPYKYCOYSA-N
MW434.54 g/mol
LogP2.86
Rot. Bonds7

About (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide

(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide (PubChem CID 92604155) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
PubChem CID92604155
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESC[C@@]1(C(=O)c2ccccc2N)[C@H](C(=O)NCc2ccncc2)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C25H30N4O3/c1-25(22(30)18-9-5-6-10-19(18)26)20(23(31)28-15-16-11-13-27-14-12-16)21(25)24(32)29-17-7-3-2-4-8-17/h5-6,9-14,17,20-21H,2-4,7-8,15,26H2,1H3,(H,28,31)(H,29,32)/t20-,21+,25+/m0/s1
InChIKeyLHIFJAYPERTLMM-BPYKYCOYSA-N
XLogP2.86
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclohexyl-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146108
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 46973130
(1R,2S,3R)-3-(2-aminobenzoyl)-2-N,2-N,3-trimethyl-1-N-(oxan-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 92604135
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
5-(cyclohexylamino)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
CID 109274849
4-amino-N-cycloheptylpyridine-3-carboxamide
CID 81236590
2-amino-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
CID 64824475
N-cycloheptyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307486
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
2-N-cyclopropyl-4-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109078635
N'-[4-(cyclohexylcarbamoyl)phenyl]-N-(pyridin-4-ylmethyl)oxamide
CID 47634027

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide (CID 92604155) is (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide is C[C@@]1(C(=O)c2ccccc2N)[C@H](C(=O)NCc2ccncc2)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is LHIFJAYPERTLMM-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(22(30)18-9-5-6-10-19(18)26)20(23(31)28-15-16-11-13-27-14-12-16)21(25)24(32)29-17-7-3-2-4-8-17/h5-6,9-14,17,20-21H,2-4,7-8,15,26H2,1H3,(H,28,31)(H,29,32)/t20-,21+,25+/m0/s1.
What are the key properties of (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
(1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(2-aminobenzoyl)-2-N-cyclohexyl-3-methyl-1-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 92604155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).