(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C37H41F3N6O6 — CID 10190450

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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncn3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C37H41F3N6O6/c38-37(39,40)22-42-36(50)30-20-45(19-27-10-11-33(52-27)29-12-13-41-23-43-29)14-15-46(30)18-26(47)17-25(16-24-6-2-1-3-7-24)35(49)44-34-28-8-4-5-9-32(28)51-21-31(34)48/h1-13,23,25-26,30-31,34,47-48H,14-22H2,(H,42,50)(H,44,49)/t25-,26+,30+,31-,34+/m1/s1
InChIKeyUFABAVLKIZSMSA-JJCSDTKMSA-N
MW722.77 g/mol
LogP3.12
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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 10190450) has the molecular formula C37H41F3N6O6 and a molecular weight of 722.77 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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID10190450
Molecular FormulaC37H41F3N6O6
Molecular Weight722.77 g/mol
Exact Mass722.30
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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncn3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C37H41F3N6O6/c38-37(39,40)22-42-36(50)30-20-45(19-27-10-11-33(52-27)29-12-13-41-23-43-29)14-15-46(30)18-26(47)17-25(16-24-6-2-1-3-7-24)35(49)44-34-28-8-4-5-9-32(28)51-21-31(34)48/h1-13,23,25-26,30-31,34,47-48H,14-22H2,(H,42,50)(H,44,49)/t25-,26+,30+,31-,34+/m1/s1
InChIKeyUFABAVLKIZSMSA-JJCSDTKMSA-N
XLogP3.12
TPSA153.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.77
LogP ≤ 53.12
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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 10190450) 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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncn3)o2)C[C@H]1C(=O)NCC(F)(F)F.
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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is UFABAVLKIZSMSA-JJCSDTKMSA-N. The full InChI is InChI=1S/C37H41F3N6O6/c38-37(39,40)22-42-36(50)30-20-45(19-27-10-11-33(52-27)29-12-13-41-23-43-29)14-15-46(30)18-26(47)17-25(16-24-6-2-1-3-7-24)35(49)44-34-28-8-4-5-9-32(28)51-21-31(34)48/h1-13,23,25-26,30-31,34,47-48H,14-22H2,(H,42,50)(H,44,49)/t25-,26+,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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 722.77 g/mol, XLogP of 3.12, 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-[(5-pyrimidin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 10190450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).