8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide

C33H38FN3O4 — CID 44570262

IUPAC8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCCO2)c1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4/c1-21(23-10-12-25(34)13-11-23)36-33(40)28-18-24(19-31-27(28)9-5-6-16-41-31)32(39)37-29(17-22-7-3-2-4-8-22)30(38)20-35-26-14-15-26/h2-4,7-8,10-13,18-19,21,26,29-30,35,38H,5-6,9,14-17,20H2,1H3,(H,36,40)(H,37,39)/t21-,29+,30-/m1/s1
InChIKeyWCHANTAGLXCTLE-HAQLSYKPSA-N
MW559.68 g/mol
LogP4.49
Rot. Bonds11

About 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide

8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide (PubChem CID 44570262) has the molecular formula C33H38FN3O4 and a molecular weight of 559.68 g/mol. Its IUPAC name is 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
PubChem CID44570262
Molecular FormulaC33H38FN3O4
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCCO2)c1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4/c1-21(23-10-12-25(34)13-11-23)36-33(40)28-18-24(19-31-27(28)9-5-6-16-41-31)32(39)37-29(17-22-7-3-2-4-8-22)30(38)20-35-26-14-15-26/h2-4,7-8,10-13,18-19,21,26,29-30,35,38H,5-6,9,14-17,20H2,1H3,(H,36,40)(H,37,39)/t21-,29+,30-/m1/s1
InChIKeyWCHANTAGLXCTLE-HAQLSYKPSA-N
XLogP4.49
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide?
The IUPAC name of 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide (CID 44570262) is 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide?
The canonical SMILES for 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCCO2)c1ccc(F)cc1.
What is the InChIKey of 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide?
The InChIKey is WCHANTAGLXCTLE-HAQLSYKPSA-N. The full InChI is InChI=1S/C33H38FN3O4/c1-21(23-10-12-25(34)13-11-23)36-33(40)28-18-24(19-31-27(28)9-5-6-16-41-31)32(39)37-29(17-22-7-3-2-4-8-22)30(38)20-35-26-14-15-26/h2-4,7-8,10-13,18-19,21,26,29-30,35,38H,5-6,9,14-17,20H2,1H3,(H,36,40)(H,37,39)/t21-,29+,30-/m1/s1.
What are the key properties of 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide?
8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide has a molecular weight of 559.68 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide is sourced from PubChem (CID 44570262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).