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

C35H38FN5O5 — CID 118731192

IUPAC(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38FN5O5/c1-5-46-33-22(13-18-30(42)43)12-17-29(38-33)39-34(45)35(3,4)40-32(44)23-11-16-28-26(19-23)21(2)31(27-15-14-24(36)20-37-27)41(28)25-9-7-6-8-10-25/h11-20,25H,5-10H2,1-4H3,(H,40,44)(H,42,43)(H,38,39,45)/b18-13+
InChIKeyFZTGTPRMLNBLRK-QGOAFFKASA-N
MW627.72 g/mol
LogP6.69
Rot. Bonds10

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

(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731192) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731192
Molecular FormulaC35H38FN5O5
Molecular Weight627.72 g/mol
Exact Mass627.29
IUPAC Name(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38FN5O5/c1-5-46-33-22(13-18-30(42)43)12-17-29(38-33)39-34(45)35(3,4)40-32(44)23-11-16-28-26(19-23)21(2)31(27-15-14-24(36)20-37-27)41(28)25-9-7-6-8-10-25/h11-20,25H,5-10H2,1-4H3,(H,40,44)(H,42,43)(H,38,39,45)/b18-13+
InChIKeyFZTGTPRMLNBLRK-QGOAFFKASA-N
XLogP6.69
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.69
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-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731192) is (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is FZTGTPRMLNBLRK-QGOAFFKASA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-5-46-33-22(13-18-30(42)43)12-17-29(38-33)39-34(45)35(3,4)40-32(44)23-11-16-28-26(19-23)21(2)31(27-15-14-24(36)20-37-27)41(28)25-9-7-6-8-10-25/h11-20,25H,5-10H2,1-4H3,(H,40,44)(H,42,43)(H,38,39,45)/b18-13+.
What are the key properties of (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 627.72 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).