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

C41H41N3O4 — CID 23644705

IUPAC5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-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)CNCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/m1/s1
InChIKeyQVSYCYGRFYNDEY-QKUWUUDNSA-N
MW639.80 g/mol
LogP6.54
Rot. Bonds14

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

5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23644705) has the molecular formula C41H41N3O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-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-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID23644705
Molecular FormulaC41H41N3O4
Molecular Weight639.80 g/mol
Exact Mass639.31
IUPAC Name5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-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)CNCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/m1/s1
InChIKeyQVSYCYGRFYNDEY-QKUWUUDNSA-N
XLogP6.54
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-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-(benzylamino)-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-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23644705) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)CNCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is QVSYCYGRFYNDEY-QKUWUUDNSA-N. The full InChI is InChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/m1/s1.
What are the key properties of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 639.80 g/mol, XLogP of 6.54, 14 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-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23644705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).