(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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H45F3N6O6 — CID 10283896

IUPAC(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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccccn2)o1)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
InChIInChI=1S/C39H45F3N6O6/c1-38(2,37-44-20-33(54-37)29-13-8-9-15-43-29)48-17-16-47(30(22-48)36(52)45-24-39(40,41)42)21-27(49)19-26(18-25-10-4-3-5-11-25)35(51)46-34-28-12-6-7-14-32(28)53-23-31(34)50/h3-15,20,26-27,30-31,34,49-50H,16-19,21-24H2,1-2H3,(H,45,52)(H,46,51)/t26-,27+,30+,31-,34+/m1/s1
InChIKeyRTAOSKPTWQTCBX-GIWSTSDLSA-N
MW750.82 g/mol
LogP3.86
Rot. Bonds13

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-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 10283896) has the molecular formula C39H45F3N6O6 and a molecular weight of 750.82 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-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID10283896
Molecular FormulaC39H45F3N6O6
Molecular Weight750.82 g/mol
Exact Mass750.34
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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccccn2)o1)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
InChIInChI=1S/C39H45F3N6O6/c1-38(2,37-44-20-33(54-37)29-13-8-9-15-43-29)48-17-16-47(30(22-48)36(52)45-24-39(40,41)42)21-27(49)19-26(18-25-10-4-3-5-11-25)35(51)46-34-28-12-6-7-14-32(28)53-23-31(34)50/h3-15,20,26-27,30-31,34,49-50H,16-19,21-24H2,1-2H3,(H,45,52)(H,46,51)/t26-,27+,30+,31-,34+/m1/s1
InChIKeyRTAOSKPTWQTCBX-GIWSTSDLSA-N
XLogP3.86
TPSA153.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.82
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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-(5-pyridin-2-yl-1,3-oxazol-2-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,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 10283896) 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-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccccn2)o1)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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is RTAOSKPTWQTCBX-GIWSTSDLSA-N. The full InChI is InChI=1S/C39H45F3N6O6/c1-38(2,37-44-20-33(54-37)29-13-8-9-15-43-29)48-17-16-47(30(22-48)36(52)45-24-39(40,41)42)21-27(49)19-26(18-25-10-4-3-5-11-25)35(51)46-34-28-12-6-7-14-32(28)53-23-31(34)50/h3-15,20,26-27,30-31,34,49-50H,16-19,21-24H2,1-2H3,(H,45,52)(H,46,51)/t26-,27+,30+,31-,34+/m1/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-(5-pyridin-2-yl-1,3-oxazol-2-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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-(5-pyridin-2-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10283896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).