2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide

C32H54ClN3O5S — CID 21348267

IUPAC2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide
SMILESCC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(C)CNC(=O)C(Cc1ccc(Cl)cc1)CS(=O)CCN(C)C
InChIInChI=1S/C32H54ClN3O5S/c1-22(2)17-29(37)30(38)28(19-24-9-7-6-8-10-24)35-31(39)23(3)20-34-32(40)26(21-42(41)16-15-36(4)5)18-25-11-13-27(33)14-12-25/h11-14,22-24,26,28-30,37-38H,6-10,15-21H2,1-5H3,(H,34,40)(H,35,39)
InChIKeyKJWCDZPGLLGGKC-UHFFFAOYSA-N
MW628.32 g/mol
LogP3.78
Rot. Bonds18

About 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide

2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide (PubChem CID 21348267) has the molecular formula C32H54ClN3O5S and a molecular weight of 628.32 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide
PubChem CID21348267
Molecular FormulaC32H54ClN3O5S
Molecular Weight628.32 g/mol
Exact Mass627.35
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide
SMILESCC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(C)CNC(=O)C(Cc1ccc(Cl)cc1)CS(=O)CCN(C)C
InChIInChI=1S/C32H54ClN3O5S/c1-22(2)17-29(37)30(38)28(19-24-9-7-6-8-10-24)35-31(39)23(3)20-34-32(40)26(21-42(41)16-15-36(4)5)18-25-11-13-27(33)14-12-25/h11-14,22-24,26,28-30,37-38H,6-10,15-21H2,1-5H3,(H,34,40)(H,35,39)
InChIKeyKJWCDZPGLLGGKC-UHFFFAOYSA-N
XLogP3.78
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.32
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide with MolForge

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Related Compounds

2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
CID 59968521
(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 158849670
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59932784
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59968519
(2S)-2-(benzenesulfonylmethyl)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-phenylpropanamide;(2S)-2-benzyl-3-benzylsulfonyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]propanamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfinylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-en-2-yl]pent-4-ynamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-(2-methylpropylsulfonyl)propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 159502296
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10153222

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide (CID 21348267) is 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide is CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(C)CNC(=O)C(Cc1ccc(Cl)cc1)CS(=O)CCN(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide?
The InChIKey is KJWCDZPGLLGGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54ClN3O5S/c1-22(2)17-29(37)30(38)28(19-24-9-7-6-8-10-24)35-31(39)23(3)20-34-32(40)26(21-42(41)16-15-36(4)5)18-25-11-13-27(33)14-12-25/h11-14,22-24,26,28-30,37-38H,6-10,15-21H2,1-5H3,(H,34,40)(H,35,39).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide?
2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide has a molecular weight of 628.32 g/mol, XLogP of 3.78, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide is sourced from PubChem (CID 21348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).