4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide

C31H39N3O3 — CID 90371389

IUPAC4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide
SMILESCCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C31H39N3O3/c1-2-3-4-8-21-33-31(37)29(20-14-23-9-6-5-7-10-23)34-30(36)26-16-19-28(32)25(22-26)15-11-24-12-17-27(35)18-13-24/h5-7,9-10,12-13,16-19,22,29,35H,2-4,8,11,14-15,20-21,32H2,1H3,(H,33,37)(H,34,36)/t29-/m0/s1
InChIKeyAUTUADRXUNNZQU-LJAQVGFWSA-N
MW501.67 g/mol
LogP5.19
Rot. Bonds14

About 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide

4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide (PubChem CID 90371389) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide
PubChem CID90371389
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide
SMILESCCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C31H39N3O3/c1-2-3-4-8-21-33-31(37)29(20-14-23-9-6-5-7-10-23)34-30(36)26-16-19-28(32)25(22-26)15-11-24-12-17-27(35)18-13-24/h5-7,9-10,12-13,16-19,22,29,35H,2-4,8,11,14-15,20-21,32H2,1H3,(H,33,37)(H,34,36)/t29-/m0/s1
InChIKeyAUTUADRXUNNZQU-LJAQVGFWSA-N
XLogP5.19
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide?
The IUPAC name of 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide (CID 90371389) is 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide is CCCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1.
What is the InChIKey of 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide?
The InChIKey is AUTUADRXUNNZQU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-2-3-4-8-21-33-31(37)29(20-14-23-9-6-5-7-10-23)34-30(36)26-16-19-28(32)25(22-26)15-11-24-12-17-27(35)18-13-24/h5-7,9-10,12-13,16-19,22,29,35H,2-4,8,11,14-15,20-21,32H2,1H3,(H,33,37)(H,34,36)/t29-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide?
4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide has a molecular weight of 501.67 g/mol, XLogP of 5.19, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-(hexylamino)-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 90371389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).