(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide

C34H52F3N3O6S — CID 162576401

IUPAC(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
SMILESC#CCC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCNCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C34H52F3N3O6S/c1-4-5-16-28(33(44)40-29(21-26-14-10-7-11-15-26)31(42)30(41)19-24(2)3)39-32(43)27(20-25-12-8-6-9-13-25)22-47(45,46)18-17-38-23-34(35,36)37/h1,6,8-9,12-13,24,26-31,38,41-42H,5,7,10-11,14-23H2,2-3H3,(H,39,43)(H,40,44)/t27-,28+,29+,30+,31-/m1/s1
InChIKeyXRNYSVQORABPGY-MOUVJORGSA-N
MW687.87 g/mol
LogP3.53
Rot. Bonds20

About (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide

(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide (PubChem CID 162576401) has the molecular formula C34H52F3N3O6S and a molecular weight of 687.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
PubChem CID162576401
Molecular FormulaC34H52F3N3O6S
Molecular Weight687.87 g/mol
Exact Mass687.35
IUPAC Name(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
SMILESC#CCC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCNCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C34H52F3N3O6S/c1-4-5-16-28(33(44)40-29(21-26-14-10-7-11-15-26)31(42)30(41)19-24(2)3)39-32(43)27(20-25-12-8-6-9-13-25)22-47(45,46)18-17-38-23-34(35,36)37/h1,6,8-9,12-13,24,26-31,38,41-42H,5,7,10-11,14-23H2,2-3H3,(H,39,43)(H,40,44)/t27-,28+,29+,30+,31-/m1/s1
InChIKeyXRNYSVQORABPGY-MOUVJORGSA-N
XLogP3.53
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.87
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide with MolForge

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Related Compounds

(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
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-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59968519
(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
2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
CID 59871378
(2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane
CID 158129296
(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide
CID 59118932
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-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
CID 22944254
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
CID 22944253
(2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
CID 135735602
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide (CID 162576401) is (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide is C#CCC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCNCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The InChIKey is XRNYSVQORABPGY-MOUVJORGSA-N. The full InChI is InChI=1S/C34H52F3N3O6S/c1-4-5-16-28(33(44)40-29(21-26-14-10-7-11-15-26)31(42)30(41)19-24(2)3)39-32(43)27(20-25-12-8-6-9-13-25)22-47(45,46)18-17-38-23-34(35,36)37/h1,6,8-9,12-13,24,26-31,38,41-42H,5,7,10-11,14-23H2,2-3H3,(H,39,43)(H,40,44)/t27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide has a molecular weight of 687.87 g/mol, XLogP of 3.53, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide is sourced from PubChem (CID 162576401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).