5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide

C37H55N5O7S — CID 18955961

IUPAC5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide
SMILESCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1ccccc1)C(C)(C)O
InChIInChI=1S/C37H55N5O7S/c1-37(2,48)29(35(46)38-3)22-32(43)30(19-26-12-8-5-9-13-26)40-36(47)31(21-28-23-50-24-39-28)41-34(45)27(18-25-10-6-4-7-11-25)20-33(44)42-14-16-49-17-15-42/h4,6-7,10-11,23-24,26-27,29-32,43,48H,5,8-9,12-22H2,1-3H3,(H,38,46)(H,40,47)(H,41,45)
InChIKeyPVNWAXCIXQEQHG-UHFFFAOYSA-N
MW713.94 g/mol
LogP2.62
Rot. Bonds17

About 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide

5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide (PubChem CID 18955961) has the molecular formula C37H55N5O7S and a molecular weight of 713.94 g/mol. Its IUPAC name is 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide.

Molecular Properties

Compound Name5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide
PubChem CID18955961
Molecular FormulaC37H55N5O7S
Molecular Weight713.94 g/mol
Exact Mass713.38
IUPAC Name5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide
SMILESCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1ccccc1)C(C)(C)O
InChIInChI=1S/C37H55N5O7S/c1-37(2,48)29(35(46)38-3)22-32(43)30(19-26-12-8-5-9-13-26)40-36(47)31(21-28-23-50-24-39-28)41-34(45)27(18-25-10-6-4-7-11-25)20-33(44)42-14-16-49-17-15-42/h4,6-7,10-11,23-24,26-27,29-32,43,48H,5,8-9,12-22H2,1-3H3,(H,38,46)(H,40,47)(H,41,45)
InChIKeyPVNWAXCIXQEQHG-UHFFFAOYSA-N
XLogP2.62
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.94
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide with MolForge

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Related Compounds

(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
CID 70041557
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-methyl-2-propan-2-ylhexanamide
CID 15045732
(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
CID 70041642
(2S)-2-benzyl-N-[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67817411
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67815725
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
CID 15045733
(2R)-N',2-dibenzyl-N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methylbutanediamide
CID 15045745
(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-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
2-benzyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 67908515
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 10461792
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide;hydrochloride
CID 22313115

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide?
The IUPAC name of 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide (CID 18955961) is 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide.
What is the SMILES notation for 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide?
The canonical SMILES for 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide is CNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1ccccc1)C(C)(C)O.
What is the InChIKey of 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide?
The InChIKey is PVNWAXCIXQEQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O7S/c1-37(2,48)29(35(46)38-3)22-32(43)30(19-26-12-8-5-9-13-26)40-36(47)31(21-28-23-50-24-39-28)41-34(45)27(18-25-10-6-4-7-11-25)20-33(44)42-14-16-49-17-15-42/h4,6-7,10-11,23-24,26-27,29-32,43,48H,5,8-9,12-22H2,1-3H3,(H,38,46)(H,40,47)(H,41,45).
What are the key properties of 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide?
5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide has a molecular weight of 713.94 g/mol, XLogP of 2.62, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide is sourced from PubChem (CID 18955961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).