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

C35H51F3N4O5 — CID 10175589

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (PubChem CID 10175589) has the molecular formula C35H51F3N4O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
• PubChem CID: 10175589
• Molecular Formula: C35H51F3N4O5
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.38
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
• SMILES: C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
• InChI: InChI=1S/C35H51F3N4O5/c1-4-11-28(34(47)40-29(21-25-14-9-6-10-15-25)32(45)31(44)26-16-17-26)39-33(46)27(20-24-12-7-5-8-13-24)22-30(43)42(3)19-18-41(2)23-35(36,37)38/h1,5,7-8,12-13,25-29,31-32,44-45H,6,9-11,14-23H2,2-3H3,(H,39,46)(H,40,47)/t27-,28+,29+,31+,32-/m1/s1
• InChIKey: QWWDZQGNRFBNGB-HNCNDRFBSA-N
• XLogP: 3.28
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	3.28
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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide (CID 10175589) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is C#CC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC(F)(F)F)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1.

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

The InChIKey is QWWDZQGNRFBNGB-HNCNDRFBSA-N. The full InChI is InChI=1S/C35H51F3N4O5/c1-4-11-28(34(47)40-29(21-25-14-9-6-10-15-25)32(45)31(44)26-16-17-26)39-33(46)27(20-24-12-7-5-8-13-24)22-30(43)42(3)19-18-41(2)23-35(36,37)38/h1,5,7-8,12-13,25-29,31-32,44-45H,6,9-11,14-23H2,2-3H3,(H,39,46)(H,40,47)/t27-,28+,29+,31+,32-/m1/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide has a molecular weight of 664.81 g/mol, XLogP of 3.28, 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-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide is sourced from PubChem (CID 10175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).