5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H39N3O4 — CID 23647403

IUPAC5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/m1/s1
InChIKeyYDVHOBYFWTVXDV-LYORWDPXSA-N
MW589.74 g/mol
LogP5.50
Rot. Bonds13

About 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23647403) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID23647403
Molecular FormulaC37H39N3O4
Molecular Weight589.74 g/mol
Exact Mass589.29
IUPAC Name5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/m1/s1
InChIKeyYDVHOBYFWTVXDV-LYORWDPXSA-N
XLogP5.50
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23647403) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is YDVHOBYFWTVXDV-LYORWDPXSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/m1/s1.
What are the key properties of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 589.74 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23647403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).