(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H45F3N6O5S — CID 70099574

IUPAC(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1csc(-c2cccnc2)n1)N1CCN(C[C@@H](O)CC(Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C39H45F3N6O5S/c1-38(2,33-23-54-37(45-33)26-11-8-14-43-19-26)48-16-15-47(30(21-48)36(52)44-24-39(40,41)42)20-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-22-31(34)50/h3-14,19,23,27-28,30-31,34,49-50H,15-18,20-22,24H2,1-2H3,(H,44,52)(H,46,51)/t27?,28-,30-,31+,34-/m0/s1
InChIKeyROABETCVVSWXSB-GYZZMRIASA-N
MW766.89 g/mol
LogP4.33
Rot. Bonds13

About (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 70099574) has the molecular formula C39H45F3N6O5S and a molecular weight of 766.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID70099574
Molecular FormulaC39H45F3N6O5S
Molecular Weight766.89 g/mol
Exact Mass766.31
IUPAC Name(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1csc(-c2cccnc2)n1)N1CCN(C[C@@H](O)CC(Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C39H45F3N6O5S/c1-38(2,33-23-54-37(45-33)26-11-8-14-43-19-26)48-16-15-47(30(21-48)36(52)44-24-39(40,41)42)20-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-22-31(34)50/h3-14,19,23,27-28,30-31,34,49-50H,15-18,20-22,24H2,1-2H3,(H,44,52)(H,46,51)/t27?,28-,30-,31+,34-/m0/s1
InChIKeyROABETCVVSWXSB-GYZZMRIASA-N
XLogP4.33
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.89
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 70099574) is (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1csc(-c2cccnc2)n1)N1CCN(C[C@@H](O)CC(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)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is ROABETCVVSWXSB-GYZZMRIASA-N. The full InChI is InChI=1S/C39H45F3N6O5S/c1-38(2,33-23-54-37(45-33)26-11-8-14-43-19-26)48-16-15-47(30(21-48)36(52)44-24-39(40,41)42)20-28(49)18-27(17-25-9-4-3-5-10-25)35(51)46-34-29-12-6-7-13-32(29)53-22-31(34)50/h3-14,19,23,27-28,30-31,34,49-50H,15-18,20-22,24H2,1-2H3,(H,44,52)(H,46,51)/t27?,28-,30-,31+,34-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 766.89 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 70099574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).