(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid

C34H35ClN6O5 — CID 118728144

IUPAC(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1/C=C/C(=O)O
InChIInChI=1S/C34H35ClN6O5/c1-3-46-26-16-27(36-17-22(26)10-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-11-24-25(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-18-23(35)19-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,36,39,45)/b12-10+
InChIKeyPBCIYPQLHAIORG-ZRDIBKRKSA-N
MW643.14 g/mol
LogP6.13
Rot. Bonds10

About (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118728144) has the molecular formula C34H35ClN6O5 and a molecular weight of 643.14 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118728144
Molecular FormulaC34H35ClN6O5
Molecular Weight643.14 g/mol
Exact Mass642.24
IUPAC Name(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1/C=C/C(=O)O
InChIInChI=1S/C34H35ClN6O5/c1-3-46-26-16-27(36-17-22(26)10-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-11-24-25(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-18-23(35)19-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,36,39,45)/b12-10+
InChIKeyPBCIYPQLHAIORG-ZRDIBKRKSA-N
XLogP6.13
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 56.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118728144) is (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PBCIYPQLHAIORG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C34H35ClN6O5/c1-3-46-26-16-27(36-17-22(26)10-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-11-24-25(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-18-23(35)19-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,36,39,45)/b12-10+.
What are the key properties of (E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 643.14 g/mol, XLogP of 6.13, 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-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118728144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).