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

C38H41N3O4 — CID 23644703

IUPAC5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-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)CNCC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1
InChIKeyHLEGKFDICBONCR-ZGEQKSCTSA-N
MW603.76 g/mol
LogP5.75
Rot. Bonds14

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

5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23644703) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID23644703
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Name5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-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)CNCC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1
InChIKeyHLEGKFDICBONCR-ZGEQKSCTSA-N
XLogP5.75
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23644703) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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)CNCC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is HLEGKFDICBONCR-ZGEQKSCTSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1.
What are the key properties of 5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
5-(2-acetylphenyl)-3-N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 603.76 g/mol, XLogP of 5.75, 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-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23644703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).