(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

C33H34N6O5 — CID 118731221

IUPAC(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H34N6O5/c1-39-25-18-22(8-11-23(25)28(20-6-3-4-7-20)29(39)24-19-34-16-17-35-24)30(42)38-33(14-5-15-33)32(43)37-26-12-9-21(10-13-27(40)41)31(36-26)44-2/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b13-10+
InChIKeyRMWMMTXRQWGWRT-JLHYYAGUSA-N
MW594.67 g/mol
LogP5.09
Rot. Bonds9

About (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731221) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731221
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H34N6O5/c1-39-25-18-22(8-11-23(25)28(20-6-3-4-7-20)29(39)24-19-34-16-17-35-24)30(42)38-33(14-5-15-33)32(43)37-26-12-9-21(10-13-27(40)41)31(36-26)44-2/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b13-10+
InChIKeyRMWMMTXRQWGWRT-JLHYYAGUSA-N
XLogP5.09
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-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-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731221) is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RMWMMTXRQWGWRT-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-39-25-18-22(8-11-23(25)28(20-6-3-4-7-20)29(39)24-19-34-16-17-35-24)30(42)38-33(14-5-15-33)32(43)37-26-12-9-21(10-13-27(40)41)31(36-26)44-2/h8-13,16-20H,3-7,14-15H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b13-10+.
What are the key properties of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 594.67 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).