(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide

C38H55F3N4O5 — CID 10312595

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
SMILESC#CCCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1)C(C)C#C
InChIInChI=1S/C38H55F3N4O5/c1-6-8-11-20-32(46)35(48)31(24-29-18-14-10-15-19-29)42-37(50)34(27(3)7-2)43-36(49)30(23-28-16-12-9-13-17-28)25-33(47)45(5)22-21-44(4)26-38(39,40)41/h1-2,9,12-13,16-17,27,29-32,34-35,46,48H,8,10-11,14-15,18-26H2,3-5H3,(H,42,50)(H,43,49)/t27?,30-,31+,32+,34+,35-/m1/s1
InChIKeyWCDXEDMJNMGVJK-ATJVPQPKSA-N
MW704.88 g/mol
LogP3.92
Rot. Bonds20

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (PubChem CID 10312595) has the molecular formula C38H55F3N4O5 and a molecular weight of 704.88 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
PubChem CID10312595
Molecular FormulaC38H55F3N4O5
Molecular Weight704.88 g/mol
Exact Mass704.41
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
SMILESC#CCCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1)C(C)C#C
InChIInChI=1S/C38H55F3N4O5/c1-6-8-11-20-32(46)35(48)31(24-29-18-14-10-15-19-29)42-37(50)34(27(3)7-2)43-36(49)30(23-28-16-12-9-13-17-28)25-33(47)45(5)22-21-44(4)26-38(39,40)41/h1-2,9,12-13,16-17,27,29-32,34-35,46,48H,8,10-11,14-15,18-26H2,3-5H3,(H,42,50)(H,43,49)/t27?,30-,31+,32+,34+,35-/m1/s1
InChIKeyWCDXEDMJNMGVJK-ATJVPQPKSA-N
XLogP3.92
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.88
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-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 (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (CID 10312595) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is C#CCCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1)C(C)C#C.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
The InChIKey is WCDXEDMJNMGVJK-ATJVPQPKSA-N. The full InChI is InChI=1S/C38H55F3N4O5/c1-6-8-11-20-32(46)35(48)31(24-29-18-14-10-15-19-29)42-37(50)34(27(3)7-2)43-36(49)30(23-28-16-12-9-13-17-28)25-33(47)45(5)22-21-44(4)26-38(39,40)41/h1-2,9,12-13,16-17,27,29-32,34-35,46,48H,8,10-11,14-15,18-26H2,3-5H3,(H,42,50)(H,43,49)/t27?,30-,31+,32+,34+,35-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide has a molecular weight of 704.88 g/mol, XLogP of 3.92, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-3-methyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is sourced from PubChem (CID 10312595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).