2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C34H47N3O5 — CID 67794785

IUPAC2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1CN(CCN(C(=O)CCC(=O)NC(Cc2ccccc2)C(=O)O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C34H47N3O5/c1-25-24-36(19-18-34(25,2)27-12-9-15-29(38)23-27)20-21-37(28-13-7-4-8-14-28)32(40)17-16-31(39)35-30(33(41)42)22-26-10-5-3-6-11-26/h3,5-6,9-12,15,23,25,28,30,38H,4,7-8,13-14,16-22,24H2,1-2H3,(H,35,39)(H,41,42)/t25-,30?,34-/m0/s1
InChIKeyYRWWKBIRYIUIAK-YHACILTGSA-N
MW577.77 g/mol
LogP4.75
Rot. Bonds12

About 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67794785) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID67794785
Molecular FormulaC34H47N3O5
Molecular Weight577.77 g/mol
Exact Mass577.35
IUPAC Name2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1CN(CCN(C(=O)CCC(=O)NC(Cc2ccccc2)C(=O)O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C34H47N3O5/c1-25-24-36(19-18-34(25,2)27-12-9-15-29(38)23-27)20-21-37(28-13-7-4-8-14-28)32(40)17-16-31(39)35-30(33(41)42)22-26-10-5-3-6-11-26/h3,5-6,9-12,15,23,25,28,30,38H,4,7-8,13-14,16-22,24H2,1-2H3,(H,35,39)(H,41,42)/t25-,30?,34-/m0/s1
InChIKeyYRWWKBIRYIUIAK-YHACILTGSA-N
XLogP4.75
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide
CID 57257206
2-[[4-[N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]anilino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 67794239
(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
CID 50943207
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
4-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]-N-ethylbutanamide
CID 10140633
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide
CID 67690617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 67794785) is 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is C[C@H]1CN(CCN(C(=O)CCC(=O)NC(Cc2ccccc2)C(=O)O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1.
What is the InChIKey of 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YRWWKBIRYIUIAK-YHACILTGSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-25-24-36(19-18-34(25,2)27-12-9-15-29(38)23-27)20-21-37(28-13-7-4-8-14-28)32(40)17-16-31(39)35-30(33(41)42)22-26-10-5-3-6-11-26/h3,5-6,9-12,15,23,25,28,30,38H,4,7-8,13-14,16-22,24H2,1-2H3,(H,35,39)(H,41,42)/t25-,30?,34-/m0/s1.
What are the key properties of 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 577.77 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67794785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).