(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

C27H33N5O4 — CID 86271607

IUPAC(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILESCC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/t17-,27+/m1/s1
InChIKeyMZZYKYGSHDFBTD-CRYYWNKWSA-N
MW491.59 g/mol
LogP5.04
Rot. Bonds5

About (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (PubChem CID 86271607) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
PubChem CID86271607
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILESCC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/t17-,27+/m1/s1
InChIKeyMZZYKYGSHDFBTD-CRYYWNKWSA-N
XLogP5.04
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (CID 86271607) is (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is CC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The InChIKey is MZZYKYGSHDFBTD-CRYYWNKWSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/t17-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 86271607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).