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

C34H36FN5O5 — CID 118731240

IUPAC(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36FN5O5/c1-20-25-18-22(10-15-27(25)40(24-8-6-5-7-9-24)30(20)26-14-13-23(35)19-36-26)31(43)39-34(2,3)33(44)38-28-16-11-21(12-17-29(41)42)32(37-28)45-4/h10-19,24H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+
InChIKeyLZSZRUJQYFUJAX-SFQUDFHCSA-N
MW613.69 g/mol
LogP6.30
Rot. Bonds9

About (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731240) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 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-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731240
Molecular FormulaC34H36FN5O5
Molecular Weight613.69 g/mol
Exact Mass613.27
IUPAC Name(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36FN5O5/c1-20-25-18-22(10-15-27(25)40(24-8-6-5-7-9-24)30(20)26-14-13-23(35)19-36-26)31(43)39-34(2,3)33(44)38-28-16-11-21(12-17-29(41)42)32(37-28)45-4/h10-19,24H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+
InChIKeyLZSZRUJQYFUJAX-SFQUDFHCSA-N
XLogP6.30
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.30
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-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-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731240) is (E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]-2-methylpropanoyl]amino]-2-methoxy-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-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(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-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LZSZRUJQYFUJAX-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-20-25-18-22(10-15-27(25)40(24-8-6-5-7-9-24)30(20)26-14-13-23(35)19-36-26)31(43)39-34(2,3)33(44)38-28-16-11-21(12-17-29(41)42)32(37-28)45-4/h10-19,24H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+.
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-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 613.69 g/mol, XLogP of 6.30, 9 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-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).