(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C33H33N5O4 — CID 46881987

IUPAC(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C33H33N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-6-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-4-5-20-34-26)38(28)25-7-2-1-3-8-25/h4-5,9-17,20-21,25H,1-3,6-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+
InChIKeyBFUKUGCTUIVTRG-SFQUDFHCSA-N
MW563.66 g/mol
LogP5.99
Rot. Bonds8

About (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 46881987) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID46881987
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Name(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C33H33N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-6-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-4-5-20-34-26)38(28)25-7-2-1-3-8-25/h4-5,9-17,20-21,25H,1-3,6-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+
InChIKeyBFUKUGCTUIVTRG-SFQUDFHCSA-N
XLogP5.99
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
BI 207127
CID 56948249
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Dabigatran Ethyl Ester
CID 446804
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
Benzimidazole Antagonist, 5
CID 23648174
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
(5R)-5-[[(2R)-2-[[2-[4-(1H-benzimidazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid
CID 44436339
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 46881987) is (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is BFUKUGCTUIVTRG-SFQUDFHCSA-N. The full InChI is InChI=1S/C33H33N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-6-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-4-5-20-34-26)38(28)25-7-2-1-3-8-25/h4-5,9-17,20-21,25H,1-3,6-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+.
What are the key properties of (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 563.66 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46881987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).