3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

C28H35N3O2 — CID 71716403

IUPAC3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCN(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-28(2,23-15-9-6-10-16-23)29-20-26(32)25(18-21-12-7-5-8-13-21)30-27(33)22-14-11-17-24(19-22)31(3)4/h5-17,19,25-26,29,32H,18,20H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyCYCWGLOUQIIPMZ-IZZNHLLZSA-N
MW445.61 g/mol
LogP3.98
Rot. Bonds10

About 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide

3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (PubChem CID 71716403) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
PubChem CID71716403
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
SMILESCN(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-28(2,23-15-9-6-10-16-23)29-20-26(32)25(18-21-12-7-5-8-13-21)30-27(33)22-14-11-17-24(19-22)31(3)4/h5-17,19,25-26,29,32H,18,20H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyCYCWGLOUQIIPMZ-IZZNHLLZSA-N
XLogP3.98
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide (CID 71716403) is 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is CN(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1.
What is the InChIKey of 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
The InChIKey is CYCWGLOUQIIPMZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-28(2,23-15-9-6-10-16-23)29-20-26(32)25(18-21-12-7-5-8-13-21)30-27(33)22-14-11-17-24(19-22)31(3)4/h5-17,19,25-26,29,32H,18,20H2,1-4H3,(H,30,33)/t25-,26+/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide?
3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide has a molecular weight of 445.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 71716403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).