(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C33H33N5O4 — CID 71455677

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C33H33N5O4/c1-38-26-20-23(11-14-25(26)28(22-6-2-3-7-22)29(38)30-34-18-5-19-35-30)31(41)37-33(16-4-17-33)32(42)36-24-12-8-21(9-13-24)10-15-27(39)40/h5,8-15,18-20,22H,2-4,6-7,16-17H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b15-10+
InChIKeyRZOMHZZGQLCEBR-XNTDXEJSSA-N
MW563.66 g/mol
LogP5.68
Rot. Bonds8

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71455677) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71455677
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C33H33N5O4/c1-38-26-20-23(11-14-25(26)28(22-6-2-3-7-22)29(38)30-34-18-5-19-35-30)31(41)37-33(16-4-17-33)32(42)36-24-12-8-21(9-13-24)10-15-27(39)40/h5,8-15,18-20,22H,2-4,6-7,16-17H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b15-10+
InChIKeyRZOMHZZGQLCEBR-XNTDXEJSSA-N
XLogP5.68
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71455677) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RZOMHZZGQLCEBR-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-38-26-20-23(11-14-25(26)28(22-6-2-3-7-22)29(38)30-34-18-5-19-35-30)31(41)37-33(16-4-17-33)32(42)36-24-12-8-21(9-13-24)10-15-27(39)40/h5,8-15,18-20,22H,2-4,6-7,16-17H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b15-10+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 563.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).