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

C33H39N3O4 — CID 25181421

IUPAC8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-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)c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-22(24-12-6-3-7-13-24)35-33(39)28-19-25(20-31-27(28)14-8-9-17-40-31)32(38)36-29(18-23-10-4-2-5-11-23)30(37)21-34-26-15-16-26/h2-7,10-13,19-20,22,26,29-30,34,37H,8-9,14-18,21H2,1H3,(H,35,39)(H,36,38)/t22-,29+,30-/m1/s1
InChIKeyLXIQBYCJDRSMAU-ZDERHKTGSA-N
MW541.69 g/mol
LogP4.35
Rot. Bonds11

About 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-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-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide (PubChem CID 25181421) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-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-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
PubChem CID25181421
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-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)c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-22(24-12-6-3-7-13-24)35-33(39)28-19-25(20-31-27(28)14-8-9-17-40-31)32(38)36-29(18-23-10-4-2-5-11-23)30(37)21-34-26-15-16-26/h2-7,10-13,19-20,22,26,29-30,34,37H,8-9,14-18,21H2,1H3,(H,35,39)(H,36,38)/t22-,29+,30-/m1/s1
InChIKeyLXIQBYCJDRSMAU-ZDERHKTGSA-N
XLogP4.35
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.35
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-phenylethyl]-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-phenylethyl]-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-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide (CID 25181421) is 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-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-phenylethyl]-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-phenylethyl]-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)c1ccccc1.
What is the InChIKey of 8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide?
The InChIKey is LXIQBYCJDRSMAU-ZDERHKTGSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22(24-12-6-3-7-13-24)35-33(39)28-19-25(20-31-27(28)14-8-9-17-40-31)32(38)36-29(18-23-10-4-2-5-11-23)30(37)21-34-26-15-16-26/h2-7,10-13,19-20,22,26,29-30,34,37H,8-9,14-18,21H2,1H3,(H,35,39)(H,36,38)/t22-,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-phenylethyl]-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-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide has a molecular weight of 541.69 g/mol, XLogP of 4.35, 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-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide is sourced from PubChem (CID 25181421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).