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

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

(E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731182) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
PubChem CID	118731182
Molecular Formula	C33H35N7O5
Molecular Weight	609.69 g/mol
Exact Mass	609.27
IUPAC Name	(E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
SMILES	CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O
InChI	InChI=1S/C33H35N7O5/c1-3-45-31-24(11-12-27(41)42)36-18-26(37-31)38-32(44)33(13-6-14-33)39-30(43)21-9-10-23-25(15-21)40(2)29(22-16-34-19-35-17-22)28(23)20-7-4-5-8-20/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b12-11+
InChIKey	UHRLLZGPCQCYCT-VAWYXSNFSA-N
XLogP	4.87
TPSA	161.22 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731182) is (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)cnc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The InChIKey is UHRLLZGPCQCYCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H35N7O5/c1-3-45-31-24(11-12-27(41)42)36-18-26(37-31)38-32(44)33(13-6-14-33)39-30(43)21-9-10-23-25(15-21)40(2)29(22-16-34-19-35-17-22)28(23)20-7-4-5-8-20/h9-12,15-20H,3-8,13-14H2,1-2H3,(H,39,43)(H,41,42)(H,37,38,44)/b12-11+.

What are the key properties of (E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

(E)-3-[5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 609.69 g/mol, XLogP of 4.87, 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-[(3-cyclopentyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).