(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

C35H36FN5O5 — CID 118731224

IUPAC(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H36FN5O5/c1-21-26-19-23(9-14-28(26)41(25-7-4-3-5-8-25)31(21)27-13-12-24(36)20-37-27)32(44)40-35(17-6-18-35)34(45)39-29-15-10-22(11-16-30(42)43)33(38-29)46-2/h9-16,19-20,25H,3-8,17-18H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b16-11+
InChIKeyJTOHMHMFNXEQMC-LFIBNONCSA-N
MW625.70 g/mol
LogP6.45
Rot. Bonds9

About (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731224) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731224
Molecular FormulaC35H36FN5O5
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H36FN5O5/c1-21-26-19-23(9-14-28(26)41(25-7-4-3-5-8-25)31(21)27-13-12-24(36)20-37-27)32(44)40-35(17-6-18-35)34(45)39-29-15-10-22(11-16-30(42)43)33(38-29)46-2/h9-16,19-20,25H,3-8,17-18H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b16-11+
InChIKeyJTOHMHMFNXEQMC-LFIBNONCSA-N
XLogP6.45
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731224) is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JTOHMHMFNXEQMC-LFIBNONCSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-21-26-19-23(9-14-28(26)41(25-7-4-3-5-8-25)31(21)27-13-12-24(36)20-37-27)32(44)40-35(17-6-18-35)34(45)39-29-15-10-22(11-16-30(42)43)33(38-29)46-2/h9-16,19-20,25H,3-8,17-18H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b16-11+.
What are the key properties of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 625.70 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).