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

C33H33BrN6O5 — CID 118731223

IUPAC(E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H33BrN6O5/c1-40-24-16-21(8-11-23(24)27(19-6-3-4-7-19)28(40)29-35-17-22(34)18-36-29)30(43)39-33(14-5-15-33)32(44)38-25-12-9-20(10-13-26(41)42)31(37-25)45-2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b13-10+
InChIKeyVZXJPAFNYVLYIV-JLHYYAGUSA-N
MW673.57 g/mol
LogP5.85
Rot. Bonds9

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

(E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731223) has the molecular formula C33H33BrN6O5 and a molecular weight of 673.57 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731223
Molecular FormulaC33H33BrN6O5
Molecular Weight673.57 g/mol
Exact Mass672.17
IUPAC Name(E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H33BrN6O5/c1-40-24-16-21(8-11-23(24)27(19-6-3-4-7-19)28(40)29-35-17-22(34)18-36-29)30(43)39-33(14-5-15-33)32(44)38-25-12-9-20(10-13-26(41)42)31(37-25)45-2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b13-10+
InChIKeyVZXJPAFNYVLYIV-JLHYYAGUSA-N
XLogP5.85
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.57
LogP ≤ 55.85
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-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731223) is (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is VZXJPAFNYVLYIV-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H33BrN6O5/c1-40-24-16-21(8-11-23(24)27(19-6-3-4-7-19)28(40)29-35-17-22(34)18-36-29)30(43)39-33(14-5-15-33)32(44)38-25-12-9-20(10-13-26(41)42)31(37-25)45-2/h8-13,16-19H,3-7,14-15H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b13-10+.
What are the key properties of (E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 673.57 g/mol, XLogP of 5.85, 9 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-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).