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

C34H37N5O5 — CID 118731186

IUPAC(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H37N5O5/c1-5-44-32-22(15-18-28(40)41)14-17-27(36-32)37-33(43)34(2,3)38-31(42)23-13-16-24-26(20-23)39(4)30(25-12-8-9-19-35-25)29(24)21-10-6-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b18-15+
InChIKeyQBHJBVYZRJYMSJ-OBGWFSINSA-N
MW595.70 g/mol
LogP5.94
Rot. Bonds10

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

(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731186) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731186
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H37N5O5/c1-5-44-32-22(15-18-28(40)41)14-17-27(36-32)37-33(43)34(2,3)38-31(42)23-13-16-24-26(20-23)39(4)30(25-12-8-9-19-35-25)29(24)21-10-6-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b18-15+
InChIKeyQBHJBVYZRJYMSJ-OBGWFSINSA-N
XLogP5.94
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.94
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'}

Analyze (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-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-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731186) is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QBHJBVYZRJYMSJ-OBGWFSINSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-5-44-32-22(15-18-28(40)41)14-17-27(36-32)37-33(43)34(2,3)38-31(42)23-13-16-24-26(20-23)39(4)30(25-12-8-9-19-35-25)29(24)21-10-6-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H,38,42)(H,40,41)(H,36,37,43)/b18-15+.
What are the key properties of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 595.70 g/mol, XLogP of 5.94, 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-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).