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

C34H35ClN6O5 — CID 118728145

IUPAC(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-pyridinyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C34H35ClN6O5/c1-3-46-27-16-23(19-36-25(27)11-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-10-24-26(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-17-22(35)18-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b12-11+
InChIKeyCRAYDBMBLWZWTI-VAWYXSNFSA-N
MW643.14 g/mol
LogP6.13
Rot. Bonds10

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

(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-pyridinyl]prop-2-enoic acid (PubChem CID 118728145) has the molecular formula C34H35ClN6O5 and a molecular weight of 643.14 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-ethoxy-2-pyridinyl]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-ethoxy-2-pyridinyl]prop-2-enoic acid
PubChem CID118728145
Molecular FormulaC34H35ClN6O5
Molecular Weight643.14 g/mol
Exact Mass642.24
IUPAC Name(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-pyridinyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C34H35ClN6O5/c1-3-46-27-16-23(19-36-25(27)11-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-10-24-26(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-17-22(35)18-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b12-11+
InChIKeyCRAYDBMBLWZWTI-VAWYXSNFSA-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'}

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

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Related Compounds

CID 11607042
CID 11607042
CID 58907350
CID 58907350
CID 118720679
CID 118720679
CID 118720976
CID 118720976
CID 118720977
CID 118720977
CID 118720978
CID 118720978
CID 118722196
CID 118722196
CID 118722202
CID 118722202
CID 118722487
CID 118722487
CID 118722488
CID 118722488
CID 118722492
CID 118722492
CID 118722496
CID 118722496

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-ethoxy-2-pyridinyl]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-ethoxy-2-pyridinyl]prop-2-enoic acid (CID 118728145) is (E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-pyridinyl]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-ethoxy-2-pyridinyl]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-ethoxy-2-pyridinyl]prop-2-enoic acid is CCOc1cc(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-ethoxy-2-pyridinyl]prop-2-enoic acid?
The InChIKey is CRAYDBMBLWZWTI-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H35ClN6O5/c1-3-46-27-16-23(19-36-25(27)11-12-28(42)43)39-33(45)34(13-6-14-34)40-32(44)21-9-10-24-26(15-21)41(2)30(29(24)20-7-4-5-8-20)31-37-17-22(35)18-38-31/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/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-ethoxy-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-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-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxy-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).