2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide

C37H52F3N5O5S — CID 163652862

IUPAC2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
SMILESC#CCC[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C37H52F3N5O5S/c1-4-5-16-32(46)34(48)30(20-27-14-10-7-11-15-27)42-36(50)31(22-29-23-51-25-41-29)43-35(49)28(19-26-12-8-6-9-13-26)21-33(47)45(3)18-17-44(2)24-37(38,39)40/h1,6,8-9,12-13,23,25,27-28,30-32,34,46,48H,5,7,10-11,14-22,24H2,2-3H3,(H,42,50)(H,43,49)/t28?,30?,31-,32-,34+/m0/s1
InChIKeyINSHREXMCWRVFE-LYEQQIKUSA-N
MW735.91 g/mol
LogP3.96
Rot. Bonds20

About 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide

2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (PubChem CID 163652862) has the molecular formula C37H52F3N5O5S and a molecular weight of 735.91 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide.

Molecular Properties

Compound Name2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
PubChem CID163652862
Molecular FormulaC37H52F3N5O5S
Molecular Weight735.91 g/mol
Exact Mass735.36
IUPAC Name2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
SMILESC#CCC[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C37H52F3N5O5S/c1-4-5-16-32(46)34(48)30(20-27-14-10-7-11-15-27)42-36(50)31(22-29-23-51-25-41-29)43-35(49)28(19-26-12-8-6-9-13-26)21-33(47)45(3)18-17-44(2)24-37(38,39)40/h1,6,8-9,12-13,23,25,27-28,30-32,34,46,48H,5,7,10-11,14-22,24H2,2-3H3,(H,42,50)(H,43,49)/t28?,30?,31-,32-,34+/m0/s1
InChIKeyINSHREXMCWRVFE-LYEQQIKUSA-N
XLogP3.96
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.91
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The IUPAC name of 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (CID 163652862) is 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide.
What is the SMILES notation for 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is C#CCC[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The InChIKey is INSHREXMCWRVFE-LYEQQIKUSA-N. The full InChI is InChI=1S/C37H52F3N5O5S/c1-4-5-16-32(46)34(48)30(20-27-14-10-7-11-15-27)42-36(50)31(22-29-23-51-25-41-29)43-35(49)28(19-26-12-8-6-9-13-26)21-33(47)45(3)18-17-44(2)24-37(38,39)40/h1,6,8-9,12-13,23,25,27-28,30-32,34,46,48H,5,7,10-11,14-22,24H2,2-3H3,(H,42,50)(H,43,49)/t28?,30?,31-,32-,34+/m0/s1.
What are the key properties of 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide has a molecular weight of 735.91 g/mol, XLogP of 3.96, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is sourced from PubChem (CID 163652862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).