(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C37H41N5O6 — CID 11621612

IUPAC(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIInChI=1S/C37H41N5O6/c1-41(2)31(43)22-42-29-20-26(13-16-28(29)33(25-8-4-3-5-9-25)34(42)30-21-38-23-48-30)35(46)40-37(18-6-7-19-37)36(47)39-27-14-10-24(11-15-27)12-17-32(44)45/h10-17,20-21,23,25H,3-9,18-19,22H2,1-2H3,(H,39,47)(H,40,46)(H,44,45)/b17-12+
InChIKeyLERDFDBOKHNZHX-SFQUDFHCSA-N
MW651.76 g/mol
LogP6.21
Rot. Bonds10

About (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11621612) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID11621612
Molecular FormulaC37H41N5O6
Molecular Weight651.76 g/mol
Exact Mass651.31
IUPAC Name(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIInChI=1S/C37H41N5O6/c1-41(2)31(43)22-42-29-20-26(13-16-28(29)33(25-8-4-3-5-9-25)34(42)30-21-38-23-48-30)35(46)40-37(18-6-7-19-37)36(47)39-27-14-10-24(11-15-27)12-17-32(44)45/h10-17,20-21,23,25H,3-9,18-19,22H2,1-2H3,(H,39,47)(H,40,46)(H,44,45)/b17-12+
InChIKeyLERDFDBOKHNZHX-SFQUDFHCSA-N
XLogP6.21
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 11621612) is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is LERDFDBOKHNZHX-SFQUDFHCSA-N. The full InChI is InChI=1S/C37H41N5O6/c1-41(2)31(43)22-42-29-20-26(13-16-28(29)33(25-8-4-3-5-9-25)34(42)30-21-38-23-48-30)35(46)40-37(18-6-7-19-37)36(47)39-27-14-10-24(11-15-27)12-17-32(44)45/h10-17,20-21,23,25H,3-9,18-19,22H2,1-2H3,(H,39,47)(H,40,46)(H,44,45)/b17-12+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 651.76 g/mol, XLogP of 6.21, 10 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-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11621612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).