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

C29H40N6O4 — CID 71157175

IUPAC2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C29H40N6O4/c1-28(2)7-5-20(6-8-28)22-17-21(3-4-23(22)32-27(38)26-31-18-24(30)33-26)29(9-15-39-16-10-29)35-13-11-34(12-14-35)19-25(36)37/h3-5,17-18H,6-16,19,30H2,1-2H3,(H,31,33)(H,32,38)(H,36,37)
InChIKeyLWQGVFZVPMYAPC-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.55
Rot. Bonds7

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

2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (PubChem CID 71157175) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
PubChem CID71157175
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Name2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C29H40N6O4/c1-28(2)7-5-20(6-8-28)22-17-21(3-4-23(22)32-27(38)26-31-18-24(30)33-26)29(9-15-39-16-10-29)35-13-11-34(12-14-35)19-25(36)37/h3-5,17-18H,6-16,19,30H2,1-2H3,(H,31,33)(H,32,38)(H,36,37)
InChIKeyLWQGVFZVPMYAPC-UHFFFAOYSA-N
XLogP3.55
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic 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 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid (CID 71157175) is 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is CC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(N)[nH]2)CC1.
What is the InChIKey of 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is LWQGVFZVPMYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-28(2)7-5-20(6-8-28)22-17-21(3-4-23(22)32-27(38)26-31-18-24(30)33-26)29(9-15-39-16-10-29)35-13-11-34(12-14-35)19-25(36)37/h3-5,17-18H,6-16,19,30H2,1-2H3,(H,31,33)(H,32,38)(H,36,37).
What are the key properties of 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid?
2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 536.68 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(5-amino-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 71157175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).