(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C73H87F6N9O11 — CID 161470930

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 161470930) has the molecular formula C73H87F6N9O11 and a molecular weight of 1380.54 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 161470930
• Molecular Formula: C73H87F6N9O11
• Molecular Weight: 1380.54 g/mol
• Exact Mass: 1379.64
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: C#CC(C)(C)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C40H46F3N5O6.C33H41F3N4O5/c1-39(2,35-21-31(46-54-35)27-13-7-4-8-14-27)48-18-17-47(32(23-48)38(52)44-25-40(41,42)43)22-29(49)20-28(19-26-11-5-3-6-12-26)37(51)45-36-30-15-9-10-16-34(30)53-24-33(36)50;1-4-32(2,3)40-15-14-39(26(19-40)31(44)37-21-33(34,35)36)18-24(41)17-23(16-22-10-6-5-7-11-22)30(43)38-29-25-12-8-9-13-28(25)45-20-27(29)42/h3-16,21,28-29,32-33,36,49-50H,17-20,22-25H2,1-2H3,(H,44,52)(H,45,51);1,5-13,23-24,26-27,29,41-42H,14-21H2,2-3H3,(H,37,44)(H,38,43)/t28-,29+,32+,33-,36+;23-,24+,26+,27-,29+/m11/s1
• InChIKey: WDBMIHGABHTSJE-IPTLFRNMSA-N
• XLogP: 6.75
• TPSA: 254.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1380.54
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 161470930) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is C#CC(C)(C)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(C)(c1cc(-c2ccccc2)no1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is WDBMIHGABHTSJE-IPTLFRNMSA-N. The full InChI is InChI=1S/C40H46F3N5O6.C33H41F3N4O5/c1-39(2,35-21-31(46-54-35)27-13-7-4-8-14-27)48-18-17-47(32(23-48)38(52)44-25-40(41,42)43)22-29(49)20-28(19-26-11-5-3-6-12-26)37(51)45-36-30-15-9-10-16-34(30)53-24-33(36)50;1-4-32(2,3)40-15-14-39(26(19-40)31(44)37-21-33(34,35)36)18-24(41)17-23(16-22-10-6-5-7-11-22)30(43)38-29-25-12-8-9-13-28(25)45-20-27(29)42/h3-16,21,28-29,32-33,36,49-50H,17-20,22-25H2,1-2H3,(H,44,52)(H,45,51);1,5-13,23-24,26-27,29,41-42H,14-21H2,2-3H3,(H,37,44)(H,38,43)/t28-,29+,32+,33-,36+;23-,24+,26+,27-,29+/m11/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1380.54 g/mol, XLogP of 6.75, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-methylbut-3-yn-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(3-phenyl-1,2-oxazol-5-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 161470930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).