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

C34H35N5O5 — CID 118731218

IUPAC(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H35N5O5/c1-39-26-20-23(11-14-24(26)29(21-8-3-4-9-21)30(39)25-10-5-6-19-35-25)31(42)38-34(17-7-18-34)33(43)37-27-15-12-22(13-16-28(40)41)32(36-27)44-2/h5-6,10-16,19-21H,3-4,7-9,17-18H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b16-13+
InChIKeyRAKPATCVSQCVGH-DTQAZKPQSA-N
MW593.68 g/mol
LogP5.69
Rot. Bonds9

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

(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731218) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-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-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731218
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H35N5O5/c1-39-26-20-23(11-14-24(26)29(21-8-3-4-9-21)30(39)25-10-5-6-19-35-25)31(42)38-34(17-7-18-34)33(43)37-27-15-12-22(13-16-28(40)41)32(36-27)44-2/h5-6,10-16,19-21H,3-4,7-9,17-18H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b16-13+
InChIKeyRAKPATCVSQCVGH-DTQAZKPQSA-N
XLogP5.69
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.69
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-methoxy-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-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731218) is (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-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-pyridin-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-pyridin-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(-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-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RAKPATCVSQCVGH-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-39-26-20-23(11-14-24(26)29(21-8-3-4-9-21)30(39)25-10-5-6-19-35-25)31(42)38-34(17-7-18-34)33(43)37-27-15-12-22(13-16-28(40)41)32(36-27)44-2/h5-6,10-16,19-21H,3-4,7-9,17-18H2,1-2H3,(H,38,42)(H,40,41)(H,36,37,43)/b16-13+.
What are the key properties of (E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 593.68 g/mol, XLogP of 5.69, 9 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-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).