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

C28H37N5O4 — CID 129195996

IUPAC(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid
SMILESCOC(C)(C)C[C@H](C[C@H](C)C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C28H37N5O4/c1-17(26(35)36)13-19(14-28(4,5)37-6)21-7-8-22(33-25(34)24-30-16-20(15-29)31-24)23(32-21)18-9-11-27(2,3)12-10-18/h7-9,16-17,19H,10-14H2,1-6H3,(H,30,31)(H,33,34)(H,35,36)/t17-,19-/m0/s1
InChIKeyGBBOGEOVKLRQIU-HKUYNNGSSA-N
MW507.64 g/mol
LogP5.53
Rot. Bonds10

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

(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid (PubChem CID 129195996) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid
PubChem CID129195996
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid
SMILESCOC(C)(C)C[C@H](C[C@H](C)C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C28H37N5O4/c1-17(26(35)36)13-19(14-28(4,5)37-6)21-7-8-22(33-25(34)24-30-16-20(15-29)31-24)23(32-21)18-9-11-27(2,3)12-10-18/h7-9,16-17,19H,10-14H2,1-6H3,(H,30,31)(H,33,34)(H,35,36)/t17-,19-/m0/s1
InChIKeyGBBOGEOVKLRQIU-HKUYNNGSSA-N
XLogP5.53
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid?
The IUPAC name of (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid (CID 129195996) is (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid.
What is the SMILES notation for (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid?
The canonical SMILES for (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid is COC(C)(C)C[C@H](C[C@H](C)C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1.
What is the InChIKey of (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid?
The InChIKey is GBBOGEOVKLRQIU-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-17(26(35)36)13-19(14-28(4,5)37-6)21-7-8-22(33-25(34)24-30-16-20(15-29)31-24)23(32-21)18-9-11-27(2,3)12-10-18/h7-9,16-17,19H,10-14H2,1-6H3,(H,30,31)(H,33,34)(H,35,36)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid?
(2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid has a molecular weight of 507.64 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-6-methoxy-2,6-dimethylheptanoic acid is sourced from PubChem (CID 129195996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).