1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C36H51N3O3 — CID 154452471

IUPAC1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCCc2ccc(C)cc2C)C=C(C)C=C(C(N)=O)C1
InChIInChI=1S/C36H51N3O3/c1-6-18-39(19-7-2)35(42)36(23-27(4)21-31(24-36)34(37)41)32(22-29-12-9-8-10-13-29)33(40)25-38-17-11-14-30-16-15-26(3)20-28(30)5/h8-10,12-13,15-16,20-21,23,32-33,38,40H,6-7,11,14,17-19,22,24-25H2,1-5H3,(H2,37,41)/t32-,33+,36?/m1/s1
InChIKeyFLRBBVOLWROFEN-BBZLWSGTSA-N
MW573.82 g/mol
LogP5.44
Rot. Bonds16

About 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452471) has the molecular formula C36H51N3O3 and a molecular weight of 573.82 g/mol. Its IUPAC name is 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID154452471
Molecular FormulaC36H51N3O3
Molecular Weight573.82 g/mol
Exact Mass573.39
IUPAC Name1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCCc2ccc(C)cc2C)C=C(C)C=C(C(N)=O)C1
InChIInChI=1S/C36H51N3O3/c1-6-18-39(19-7-2)35(42)36(23-27(4)21-31(24-36)34(37)41)32(22-29-12-9-8-10-13-29)33(40)25-38-17-11-14-30-16-15-26(3)20-28(30)5/h8-10,12-13,15-16,20-21,23,32-33,38,40H,6-7,11,14,17-19,22,24-25H2,1-5H3,(H2,37,41)/t32-,33+,36?/m1/s1
InChIKeyFLRBBVOLWROFEN-BBZLWSGTSA-N
XLogP5.44
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 68538837
1-N-[(2S,3R)-4-[[(1R)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520568
1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520569
(4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-methylnonanamide
CID 10069807
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-1-ylnonanamide
CID 44287424
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
CID 10070294
(4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-8-(4-phenylphenyl)octanamide
CID 10093007
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-10-naphthalen-2-yldecanamide
CID 44287425
(2R,4S,5S)-5-amino-N-butyl-7,7-diethyl-4-hydroxy-2-methyl-9-naphthalen-1-ylnonanamide
CID 44287872
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-10-naphthalen-1-yldecanamide
CID 44287873
(4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,9-dimethyldecanamide
CID 44325380
(4S,5S,7R)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2-methylnonanamide
CID 44325393

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452471) is 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCCc2ccc(C)cc2C)C=C(C)C=C(C(N)=O)C1.
What is the InChIKey of 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is FLRBBVOLWROFEN-BBZLWSGTSA-N. The full InChI is InChI=1S/C36H51N3O3/c1-6-18-39(19-7-2)35(42)36(23-27(4)21-31(24-36)34(37)41)32(22-29-12-9-8-10-13-29)33(40)25-38-17-11-14-30-16-15-26(3)20-28(30)5/h8-10,12-13,15-16,20-21,23,32-33,38,40H,6-7,11,14,17-19,22,24-25H2,1-5H3,(H2,37,41)/t32-,33+,36?/m1/s1.
What are the key properties of 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 573.82 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).