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

C38H42F3N5O6 — CID 512910

IUPAC(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NC1c2ccccc2OC[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-12-14-42-15-13-26)16-17-46(31)20-28(47)19-27(18-25-6-2-1-3-7-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t27-,28-,31-,32+,35?/m0/s1
InChIKeyLJMLRDFXBGZNOB-GYNZZKASSA-N
MW721.78 g/mol
LogP3.73
Rot. Bonds13

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

(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 512910) has the molecular formula C38H42F3N5O6 and a molecular weight of 721.78 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID512910
Molecular FormulaC38H42F3N5O6
Molecular Weight721.78 g/mol
Exact Mass721.31
IUPAC Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NC1c2ccccc2OC[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-12-14-42-15-13-26)16-17-46(31)20-28(47)19-27(18-25-6-2-1-3-7-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t27-,28-,31-,32+,35?/m0/s1
InChIKeyLJMLRDFXBGZNOB-GYNZZKASSA-N
XLogP3.73
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.78
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-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,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 512910) is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NC1c2ccccc2OC[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is LJMLRDFXBGZNOB-GYNZZKASSA-N. The full InChI is InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-12-14-42-15-13-26)16-17-46(31)20-28(47)19-27(18-25-6-2-1-3-7-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t27-,28-,31-,32+,35?/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 721.78 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[(5-pyridin-4-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 512910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).