2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid

C28H36N6O3 — CID 58994474

IUPAC2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCN(CC(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N6O3/c1-27(2)9-7-19(8-10-27)22-15-20(28(3,4)34-13-11-33(12-14-34)18-24(35)36)5-6-23(22)32-26(37)25-30-17-21(16-29)31-25/h5-7,15,17H,8-14,18H2,1-4H3,(H,30,31)(H,32,37)(H,35,36)
InChIKeyXQGGAYKLAWXXGV-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.06
Rot. Bonds7

About 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid

2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid (PubChem CID 58994474) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid
PubChem CID58994474
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCN(CC(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N6O3/c1-27(2)9-7-19(8-10-27)22-15-20(28(3,4)34-13-11-33(12-14-34)18-24(35)36)5-6-23(22)32-26(37)25-30-17-21(16-29)31-25/h5-7,15,17H,8-14,18H2,1-4H3,(H,30,31)(H,32,37)(H,35,36)
InChIKeyXQGGAYKLAWXXGV-UHFFFAOYSA-N
XLogP4.06
TPSA125.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid (CID 58994474) is 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid is CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CC(=O)O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is XQGGAYKLAWXXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-27(2)9-7-19(8-10-27)22-15-20(28(3,4)34-13-11-33(12-14-34)18-24(35)36)5-6-23(22)32-26(37)25-30-17-21(16-29)31-25/h5-7,15,17H,8-14,18H2,1-4H3,(H,30,31)(H,32,37)(H,35,36).
What are the key properties of 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid?
2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 504.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58994474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).