(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol

C29H38N2O — CID 164622120

IUPAC(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
SMILESCC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38N2O/c1-29(2,3)22-30-21-28(32)27(19-23-13-7-4-8-14-23)31-20-26(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28,30-32H,19-22H2,1-3H3/t27-,28+/m0/s1
InChIKeyVYNVIHJDBGWNKO-WUFINQPMSA-N
MW430.64 g/mol
LogP5.02
Rot. Bonds11

About (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol

(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol (PubChem CID 164622120) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
PubChem CID164622120
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
SMILESCC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38N2O/c1-29(2,3)22-30-21-28(32)27(19-23-13-7-4-8-14-23)31-20-26(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28,30-32H,19-22H2,1-3H3/t27-,28+/m0/s1
InChIKeyVYNVIHJDBGWNKO-WUFINQPMSA-N
XLogP5.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol (CID 164622120) is (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol is CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The InChIKey is VYNVIHJDBGWNKO-WUFINQPMSA-N. The full InChI is InChI=1S/C29H38N2O/c1-29(2,3)22-30-21-28(32)27(19-23-13-7-4-8-14-23)31-20-26(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28,30-32H,19-22H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol has a molecular weight of 430.64 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol is sourced from PubChem (CID 164622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).