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

C35H37N5O5 — CID 118730993

IUPAC(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H37N5O5/c1-3-45-33-23(14-17-29(41)42)13-16-28(37-33)38-34(44)35(18-8-19-35)39-32(43)24-12-15-25-27(21-24)40(2)31(26-11-6-7-20-36-26)30(25)22-9-4-5-10-22/h6-7,11-17,20-22H,3-5,8-10,18-19H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-14+
InChIKeyBFHFXFAJRYJXRG-SAPNQHFASA-N
MW607.71 g/mol
LogP6.08
Rot. Bonds10

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

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118730993) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-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-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118730993
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H37N5O5/c1-3-45-33-23(14-17-29(41)42)13-16-28(37-33)38-34(44)35(18-8-19-35)39-32(43)24-12-15-25-27(21-24)40(2)31(26-11-6-7-20-36-26)30(25)22-9-4-5-10-22/h6-7,11-17,20-22H,3-5,8-10,18-19H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-14+
InChIKeyBFHFXFAJRYJXRG-SAPNQHFASA-N
XLogP6.08
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-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-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118730993) is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-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-pyridin-2-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-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BFHFXFAJRYJXRG-SAPNQHFASA-N. The full InChI is InChI=1S/C35H37N5O5/c1-3-45-33-23(14-17-29(41)42)13-16-28(37-33)38-34(44)35(18-8-19-35)39-32(43)24-12-15-25-27(21-24)40(2)31(26-11-6-7-20-36-26)30(25)22-9-4-5-10-22/h6-7,11-17,20-22H,3-5,8-10,18-19H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-14+.
What are the key properties of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 607.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).