(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide

C37H49F3N4O5 — CID 10218963

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (PubChem CID 10218963) has the molecular formula C37H49F3N4O5 and a molecular weight of 686.82 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
• PubChem CID: 10218963
• Molecular Formula: C37H49F3N4O5
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.37
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
• SMILES: C#CC[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#C
• InChI: InChI=1S/C37H49F3N4O5/c1-6-15-31(45)34(47)30(23-27-18-13-10-14-19-27)41-36(49)33(28(7-2)8-3)42-35(48)29(22-26-16-11-9-12-17-26)24-32(46)44(5)21-20-43(4)25-37(38,39)40/h1-3,9,11-12,16-17,27-31,33-34,45,47H,10,13-15,18-25H2,4-5H3,(H,41,49)(H,42,48)/t29-,30+,31+,33+,34-/m1/s1
• InChIKey: IMQDDTAZVHWNKH-SGOUJGOWSA-N
• XLogP: 2.76
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (CID 10218963) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is C#CC[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#C.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide?

The InChIKey is IMQDDTAZVHWNKH-SGOUJGOWSA-N. The full InChI is InChI=1S/C37H49F3N4O5/c1-6-15-31(45)34(47)30(23-27-18-13-10-14-19-27)41-36(49)33(28(7-2)8-3)42-35(48)29(22-26-16-11-9-12-17-26)24-32(46)44(5)21-20-43(4)25-37(38,39)40/h1-3,9,11-12,16-17,27-31,33-34,45,47H,10,13-15,18-25H2,4-5H3,(H,41,49)(H,42,48)/t29-,30+,31+,33+,34-/m1/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide has a molecular weight of 686.82 g/mol, XLogP of 2.76, 18 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-dihydroxyhept-6-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is sourced from PubChem (CID 10218963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).