(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C34H36N6O5 — CID 118730997

IUPAC(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36N6O5/c1-3-45-32-22(11-14-28(41)42)10-13-27(37-32)38-33(44)34(15-6-16-34)39-31(43)23-9-12-25-26(17-23)40(2)30(24-18-35-20-36-19-24)29(25)21-7-4-5-8-21/h9-14,17-21H,3-8,15-16H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b14-11+
InChIKeyGUXUUJRJMBKTDC-SDNWHVSQSA-N
MW608.70 g/mol
LogP5.48
Rot. Bonds10

About (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118730997) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118730997
Molecular FormulaC34H36N6O5
Molecular Weight608.70 g/mol
Exact Mass608.27
IUPAC Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36N6O5/c1-3-45-32-22(11-14-28(41)42)10-13-27(37-32)38-33(44)34(15-6-16-34)39-31(43)23-9-12-25-26(17-23)40(2)30(24-18-35-20-36-19-24)29(25)21-7-4-5-8-21/h9-14,17-21H,3-8,15-16H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b14-11+
InChIKeyGUXUUJRJMBKTDC-SDNWHVSQSA-N
XLogP5.48
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]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-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118730997) is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GUXUUJRJMBKTDC-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-3-45-32-22(11-14-28(41)42)10-13-27(37-32)38-33(44)34(15-6-16-34)39-31(43)23-9-12-25-26(17-23)40(2)30(24-18-35-20-36-19-24)29(25)21-7-4-5-8-21/h9-14,17-21H,3-8,15-16H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b14-11+.
What are the key properties of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 608.70 g/mol, XLogP of 5.48, 10 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-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118730997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).