cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide

C41H43N3O7 — CID 143322359

IUPACcyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O
InChIInChI=1S/C23H18N2O4.C18H25NO3/c1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-2-8-17(20)19-16(13-14-9-4-3-5-10-14)18(21)22-15-11-6-7-12-15/h2-14,26H,1H3,(H,25,27);3-5,9-10,15-16H,2,6-8,11-13H2,1H3,(H,19,20)/t;16-/m.0/s1
InChIKeyIUWJUHWDOBUCEI-SFVHDIHTSA-N
MW689.81 g/mol
LogP7.99
Rot. Bonds12

About cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide

cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide (PubChem CID 143322359) has the molecular formula C41H43N3O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Namecyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide
PubChem CID143322359
Molecular FormulaC41H43N3O7
Molecular Weight689.81 g/mol
Exact Mass689.31
IUPAC Namecyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O
InChIInChI=1S/C23H18N2O4.C18H25NO3/c1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-2-8-17(20)19-16(13-14-9-4-3-5-10-14)18(21)22-15-11-6-7-12-15/h2-14,26H,1H3,(H,25,27);3-5,9-10,15-16H,2,6-8,11-13H2,1H3,(H,19,20)/t;16-/m.0/s1
InChIKeyIUWJUHWDOBUCEI-SFVHDIHTSA-N
XLogP7.99
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide?
The IUPAC name of cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide (CID 143322359) is cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide is CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O.
What is the InChIKey of cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide?
The InChIKey is IUWJUHWDOBUCEI-SFVHDIHTSA-N. The full InChI is InChI=1S/C23H18N2O4.C18H25NO3/c1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-2-8-17(20)19-16(13-14-9-4-3-5-10-14)18(21)22-15-11-6-7-12-15/h2-14,26H,1H3,(H,25,27);3-5,9-10,15-16H,2,6-8,11-13H2,1H3,(H,19,20)/t;16-/m.0/s1.
What are the key properties of cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide?
cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide has a molecular weight of 689.81 g/mol, XLogP of 7.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-(butanoylamino)-3-phenylpropanoate;N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 143322359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).