N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

C32H29IN2O3 — CID 91503281

IUPACN-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(I)c1)C1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C32H29IN2O3/c33-25-13-8-11-23(17-25)20-34-21-29(36)28(18-22-9-2-1-3-10-22)35-32(37)27-19-24-12-4-6-15-30(24)38-31-16-7-5-14-26(27)31/h1-17,19,28-29,34,36H,18,20-21H2,(H,35,37)/t28-,29+/m0/s1
InChIKeyUEDTZPZSCLEDOJ-URLMMPGGSA-N
MW616.50 g/mol
LogP5.82
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (PubChem CID 91503281) has the molecular formula C32H29IN2O3 and a molecular weight of 616.50 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
PubChem CID91503281
Molecular FormulaC32H29IN2O3
Molecular Weight616.50 g/mol
Exact Mass616.12
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(I)c1)C1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C32H29IN2O3/c33-25-13-8-11-23(17-25)20-34-21-29(36)28(18-22-9-2-1-3-10-22)35-32(37)27-19-24-12-4-6-15-30(24)38-31-16-7-5-14-26(27)31/h1-17,19,28-29,34,36H,18,20-21H2,(H,35,37)/t28-,29+/m0/s1
InChIKeyUEDTZPZSCLEDOJ-URLMMPGGSA-N
XLogP5.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
CID 91499749
N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
CID 90924050
N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide
CID 68610611
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
1-N-[(2S,3R)-3-hydroxy-1-[4-(hydroxymethyl)phenyl]-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413668
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide
CID 68662834
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium
CID 161248668
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
[1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate
CID 142662214
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (CID 91503281) is N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(I)c1)C1=Cc2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The InChIKey is UEDTZPZSCLEDOJ-URLMMPGGSA-N. The full InChI is InChI=1S/C32H29IN2O3/c33-25-13-8-11-23(17-25)20-34-21-29(36)28(18-22-9-2-1-3-10-22)35-32(37)27-19-24-12-4-6-15-30(24)38-31-16-7-5-14-26(27)31/h1-17,19,28-29,34,36H,18,20-21H2,(H,35,37)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide has a molecular weight of 616.50 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is sourced from PubChem (CID 91503281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).