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

C40H46F3N5O6 — CID 20598969

IUPAC(2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCc1cc(-c2ccc(CN3CCN(C[C@@H](Cc4ccccc4)C[C@@H](O)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)ccn1
InChIInChI=1S/C40H46F3N5O6/c1-2-29-20-28(14-15-44-29)35-13-12-30(54-35)22-47-16-17-48(32(23-47)38(51)45-25-40(41,42)43)21-27(18-26-8-4-3-5-9-26)19-33(49)39(52)46-37-31-10-6-7-11-36(31)53-24-34(37)50/h3-15,20,27,32-34,37,49-50H,2,16-19,21-25H2,1H3,(H,45,51)(H,46,52)/t27-,32-,33+,34+,37-/m0/s1
InChIKeyCRBPTVSJDXLCEV-OHOMCSMNSA-N
MW749.83 g/mol
LogP4.29
Rot. Bonds14

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

(2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20598969) has the molecular formula C40H46F3N5O6 and a molecular weight of 749.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID20598969
Molecular FormulaC40H46F3N5O6
Molecular Weight749.83 g/mol
Exact Mass749.34
IUPAC Name(2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCCc1cc(-c2ccc(CN3CCN(C[C@@H](Cc4ccccc4)C[C@@H](O)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)ccn1
InChIInChI=1S/C40H46F3N5O6/c1-2-29-20-28(14-15-44-29)35-13-12-30(54-35)22-47-16-17-48(32(23-47)38(51)45-25-40(41,42)43)21-27(18-26-8-4-3-5-9-26)19-33(49)39(52)46-37-31-10-6-7-11-36(31)53-24-34(37)50/h3-15,20,27,32-34,37,49-50H,2,16-19,21-25H2,1H3,(H,45,51)(H,46,52)/t27-,32-,33+,34+,37-/m0/s1
InChIKeyCRBPTVSJDXLCEV-OHOMCSMNSA-N
XLogP4.29
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.83
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-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)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20598969) is (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CCc1cc(-c2ccc(CN3CCN(C[C@@H](Cc4ccccc4)C[C@@H](O)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)ccn1.
What is the InChIKey of (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is CRBPTVSJDXLCEV-OHOMCSMNSA-N. The full InChI is InChI=1S/C40H46F3N5O6/c1-2-29-20-28(14-15-44-29)35-13-12-30(54-35)22-47-16-17-48(32(23-47)38(51)45-25-40(41,42)43)21-27(18-26-8-4-3-5-9-26)19-33(49)39(52)46-37-31-10-6-7-11-36(31)53-24-34(37)50/h3-15,20,27,32-34,37,49-50H,2,16-19,21-25H2,1H3,(H,45,51)(H,46,52)/t27-,32-,33+,34+,37-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 749.83 g/mol, XLogP of 4.29, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-2-benzyl-4-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[[5-(2-ethyl-4-pyridinyl)furan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20598969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).