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

C33H34ClN7O5 — CID 118728148

IUPAC(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C33H34ClN7O5/c1-3-46-31-23(11-12-26(42)43)35-18-25(38-31)39-32(45)33(13-6-14-33)40-30(44)20-9-10-22-24(15-20)41(2)28(27(22)19-7-4-5-8-19)29-36-16-21(34)17-37-29/h9-12,15-19H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b12-11+
InChIKeySLQOBZSCOSJFAT-VAWYXSNFSA-N
MW644.13 g/mol
LogP5.52
Rot. Bonds10

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

(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118728148) has the molecular formula C33H34ClN7O5 and a molecular weight of 644.13 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
PubChem CID118728148
Molecular FormulaC33H34ClN7O5
Molecular Weight644.13 g/mol
Exact Mass643.23
IUPAC Name(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C33H34ClN7O5/c1-3-46-31-23(11-12-26(42)43)35-18-25(38-31)39-32(45)33(13-6-14-33)40-30(44)20-9-10-22-24(15-20)41(2)28(27(22)19-7-4-5-8-19)29-36-16-21(34)17-37-29/h9-12,15-19H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b12-11+
InChIKeySLQOBZSCOSJFAT-VAWYXSNFSA-N
XLogP5.52
TPSA161.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118728148) is (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The InChIKey is SLQOBZSCOSJFAT-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H34ClN7O5/c1-3-46-31-23(11-12-26(42)43)35-18-25(38-31)39-32(45)33(13-6-14-33)40-30(44)20-9-10-22-24(15-20)41(2)28(27(22)19-7-4-5-8-19)29-36-16-21(34)17-37-29/h9-12,15-19H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b12-11+.
What are the key properties of (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 644.13 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118728148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).