N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide

C28H40N2O2 — CID 68662730

IUPACN-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC(C)C1C)c1ccccc1
InChIInChI=1S/C28H40N2O2/c1-20-11-10-16-25(22(20)3)29-19-27(31)26(18-23-12-6-4-7-13-23)30-28(32)17-21(2)24-14-8-5-9-15-24/h4-9,12-15,20-22,25-27,29,31H,10-11,16-19H2,1-3H3,(H,30,32)/t20?,21?,22?,25?,26-,27+/m0/s1
InChIKeySXRPLAWYDLYCMK-ULSNANLUSA-N
MW436.64 g/mol
LogP4.68
Rot. Bonds10

About N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide

N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide (PubChem CID 68662730) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
PubChem CID68662730
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC NameN-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC(C)C1C)c1ccccc1
InChIInChI=1S/C28H40N2O2/c1-20-11-10-16-25(22(20)3)29-19-27(31)26(18-23-12-6-4-7-13-23)30-28(32)17-21(2)24-14-8-5-9-15-24/h4-9,12-15,20-22,25-27,29,31H,10-11,16-19H2,1-3H3,(H,30,32)/t20?,21?,22?,25?,26-,27+/m0/s1
InChIKeySXRPLAWYDLYCMK-ULSNANLUSA-N
XLogP4.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The IUPAC name of N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide (CID 68662730) is N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide.
What is the SMILES notation for N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The canonical SMILES for N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide is CC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC(C)C1C)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The InChIKey is SXRPLAWYDLYCMK-ULSNANLUSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-20-11-10-16-25(22(20)3)29-19-27(31)26(18-23-12-6-4-7-13-23)30-28(32)17-21(2)24-14-8-5-9-15-24/h4-9,12-15,20-22,25-27,29,31H,10-11,16-19H2,1-3H3,(H,30,32)/t20?,21?,22?,25?,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide has a molecular weight of 436.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 68662730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).