N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide

C31H44N2O5 — CID 22958088

IUPACN-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(CC1CCCCC1)C(O)C(O)C(=O)NC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C31H44N2O5/c1-31(2,3)20-25(34)32-24(19-21-13-7-4-8-14-21)28(36)29(37)30(38)33-26(22-15-9-5-10-16-22)27(35)23-17-11-6-12-18-23/h5-6,9-12,15-18,21,24,26-29,35-37H,4,7-8,13-14,19-20H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyRAISVPLJIVGEDB-UHFFFAOYSA-N
MW524.70 g/mol
LogP4.19
Rot. Bonds11

About N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide

N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide (PubChem CID 22958088) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide
PubChem CID22958088
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC NameN-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(CC1CCCCC1)C(O)C(O)C(=O)NC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C31H44N2O5/c1-31(2,3)20-25(34)32-24(19-21-13-7-4-8-14-21)28(36)29(37)30(38)33-26(22-15-9-5-10-16-22)27(35)23-17-11-6-12-18-23/h5-6,9-12,15-18,21,24,26-29,35-37H,4,7-8,13-14,19-20H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyRAISVPLJIVGEDB-UHFFFAOYSA-N
XLogP4.19
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
CID 70370923
3-cyclohexyl-N-hydroxy-2-phenylpropanamide
CID 167915890
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54421383
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
1-cyclohexyl-3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 40541623
N-cyclohexyl-2-(2-phenylpropylamino)propanamide
CID 115569785
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845071
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
N-[2-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]-4-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonyl-3-phenylbutanamide
CID 67808792

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide (CID 22958088) is N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC(CC1CCCCC1)C(O)C(O)C(=O)NC(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is RAISVPLJIVGEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-31(2,3)20-25(34)32-24(19-21-13-7-4-8-14-21)28(36)29(37)30(38)33-26(22-15-9-5-10-16-22)27(35)23-17-11-6-12-18-23/h5-6,9-12,15-18,21,24,26-29,35-37H,4,7-8,13-14,19-20H2,1-3H3,(H,32,34)(H,33,38).
What are the key properties of N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide?
N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 524.70 g/mol, XLogP of 4.19, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 22958088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).