(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

C35H39N5O4S — CID 71459266

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(N(C)C)n5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C35H39N5O4S/c1-21(32(42)43)18-22-10-13-25(14-11-22)36-33(44)35(16-7-17-35)38-31(41)24-12-15-26-28(19-24)40(4)30(29(26)23-8-5-6-9-23)27-20-45-34(37-27)39(2)3/h10-15,18-20,23H,5-9,16-17H2,1-4H3,(H,36,44)(H,38,41)(H,42,43)/b21-18+
InChIKeyKXPMPMHFZYGCIK-DYTRJAOYSA-N
MW625.80 g/mol
LogP6.80
Rot. Bonds9

About (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71459266) has the molecular formula C35H39N5O4S and a molecular weight of 625.80 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID71459266
Molecular FormulaC35H39N5O4S
Molecular Weight625.80 g/mol
Exact Mass625.27
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(N(C)C)n5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C35H39N5O4S/c1-21(32(42)43)18-22-10-13-25(14-11-22)36-33(44)35(16-7-17-35)38-31(41)24-12-15-26-28(19-24)40(4)30(29(26)23-8-5-6-9-23)27-20-45-34(37-27)39(2)3/h10-15,18-20,23H,5-9,16-17H2,1-4H3,(H,36,44)(H,38,41)(H,42,43)/b21-18+
InChIKeyKXPMPMHFZYGCIK-DYTRJAOYSA-N
XLogP6.80
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71459266) is (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(N(C)C)n5)n(C)c4c3)CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is KXPMPMHFZYGCIK-DYTRJAOYSA-N. The full InChI is InChI=1S/C35H39N5O4S/c1-21(32(42)43)18-22-10-13-25(14-11-22)36-33(44)35(16-7-17-35)38-31(41)24-12-15-26-28(19-24)40(4)30(29(26)23-8-5-6-9-23)27-20-45-34(37-27)39(2)3/h10-15,18-20,23H,5-9,16-17H2,1-4H3,(H,36,44)(H,38,41)(H,42,43)/b21-18+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 625.80 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71459266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).