N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

C38H34N2O3 — CID 91499749

IUPACN-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(-c2ccccc2)c1)C1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C38H34N2O3/c41-35(26-39-25-28-14-11-18-30(22-28)29-15-5-2-6-16-29)34(23-27-12-3-1-4-13-27)40-38(42)33-24-31-17-7-9-20-36(31)43-37-21-10-8-19-32(33)37/h1-22,24,34-35,39,41H,23,25-26H2,(H,40,42)/t34-,35-/m0/s1
InChIKeyYEPQEOCVVQVHPP-PXLJZGITSA-N
MW566.70 g/mol
LogP6.88
Rot. Bonds10

About N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (PubChem CID 91499749) has the molecular formula C38H34N2O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
PubChem CID91499749
Molecular FormulaC38H34N2O3
Molecular Weight566.70 g/mol
Exact Mass566.26
IUPAC NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(-c2ccccc2)c1)C1=Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C38H34N2O3/c41-35(26-39-25-28-14-11-18-30(22-28)29-15-5-2-6-16-29)34(23-27-12-3-1-4-13-27)40-38(42)33-24-31-17-7-9-20-36(31)43-37-21-10-8-19-32(33)37/h1-22,24,34-35,39,41H,23,25-26H2,(H,40,42)/t34-,35-/m0/s1
InChIKeyYEPQEOCVVQVHPP-PXLJZGITSA-N
XLogP6.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-5-carboxamide
CID 91503281
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
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-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-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide (CID 91499749) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(-c2ccccc2)c1)C1=Cc2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
The InChIKey is YEPQEOCVVQVHPP-PXLJZGITSA-N. The full InChI is InChI=1S/C38H34N2O3/c41-35(26-39-25-28-14-11-18-30(22-28)29-15-5-2-6-16-29)34(23-27-12-3-1-4-13-27)40-38(42)33-24-31-17-7-9-20-36(31)43-37-21-10-8-19-32(33)37/h1-22,24,34-35,39,41H,23,25-26H2,(H,40,42)/t34-,35-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide?
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide is sourced from PubChem (CID 91499749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).