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

C34H55N3O6S — CID 59968521

IUPAC(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
SMILESC#CCC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C
InChIInChI=1S/C34H55N3O6S/c1-6-7-18-29(34(41)36-30(23-27-16-12-9-13-17-27)32(39)31(38)21-25(2)3)35-33(40)28(22-26-14-10-8-11-15-26)24-44(42,43)20-19-37(4)5/h1,8,10-11,14-15,25,27-32,38-39H,7,9,12-13,16-24H2,2-5H3,(H,35,40)(H,36,41)/t28?,29-,30?,31?,32+/m0/s1
InChIKeyMPCBJQBUYNCCCL-FJMASZCBSA-N
MW633.90 g/mol
LogP2.94
Rot. Bonds19

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

(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide (PubChem CID 59968521) has the molecular formula C34H55N3O6S and a molecular weight of 633.90 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
PubChem CID59968521
Molecular FormulaC34H55N3O6S
Molecular Weight633.90 g/mol
Exact Mass633.38
IUPAC Name(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
SMILESC#CCC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C
InChIInChI=1S/C34H55N3O6S/c1-6-7-18-29(34(41)36-30(23-27-16-12-9-13-17-27)32(39)31(38)21-25(2)3)35-33(40)28(22-26-14-10-8-11-15-26)24-44(42,43)20-19-37(4)5/h1,8,10-11,14-15,25,27-32,38-39H,7,9,12-13,16-24H2,2-5H3,(H,35,40)(H,36,41)/t28?,29-,30?,31?,32+/m0/s1
InChIKeyMPCBJQBUYNCCCL-FJMASZCBSA-N
XLogP2.94
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.90
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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-[[(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
(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
(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-[(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-[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
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-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
CID 10129459
(2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide
CID 10175677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The IUPAC name of (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) is (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide.
What is the SMILES notation for (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The canonical SMILES for (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide is C#CCC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)C(O)CC(C)C.
What is the InChIKey of (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
The InChIKey is MPCBJQBUYNCCCL-FJMASZCBSA-N. The full InChI is InChI=1S/C34H55N3O6S/c1-6-7-18-29(34(41)36-30(23-27-16-12-9-13-17-27)32(39)31(38)21-25(2)3)35-33(40)28(22-26-14-10-8-11-15-26)24-44(42,43)20-19-37(4)5/h1,8,10-11,14-15,25,27-32,38-39H,7,9,12-13,16-24H2,2-5H3,(H,35,40)(H,36,41)/t28?,29-,30?,31?,32+/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide?
(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide has a molecular weight of 633.90 g/mol, XLogP of 2.94, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide is sourced from PubChem (CID 59968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).