[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C37H44F2N8O10 — CID 146178734

IUPAC[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILES[H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(/C(=N/[H])C(=O)NCC)c1ccc(C(=O)N2CCC(COC(=O)Nc3ccn([C@H]4O[C@@H](CO)C(O)C4(F)F)c(=O)n3)CC2)cc1
InChIInChI=1S/C37H44F2N8O10/c1-4-42-32(52)31(41)47(30(40)24-15-23(19(2)3)25(49)16-26(24)50)22-7-5-21(6-8-22)33(53)45-12-9-20(10-13-45)18-56-36(55)44-28-11-14-46(35(54)43-28)34-37(38,39)29(51)27(17-48)57-34/h5-8,11,14-16,19-20,27,29,34,40-41,48-51H,4,9-10,12-13,17-18H2,1-3H3,(H,42,52)(H,43,44,54,55)/b40-30-,41-31+/t27-,29?,34-/m0/s1
InChIKeyKFLNJKMHBHMQCY-WCVJDKSCSA-N
MW798.80 g/mol
LogP2.71
Rot. Bonds10

About [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 146178734) has the molecular formula C37H44F2N8O10 and a molecular weight of 798.80 g/mol. Its IUPAC name is [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID146178734
Molecular FormulaC37H44F2N8O10
Molecular Weight798.80 g/mol
Exact Mass798.31
IUPAC Name[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILES[H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(/C(=N/[H])C(=O)NCC)c1ccc(C(=O)N2CCC(COC(=O)Nc3ccn([C@H]4O[C@@H](CO)C(O)C4(F)F)c(=O)n3)CC2)cc1
InChIInChI=1S/C37H44F2N8O10/c1-4-42-32(52)31(41)47(30(40)24-15-23(19(2)3)25(49)16-26(24)50)22-7-5-21(6-8-22)33(53)45-12-9-20(10-13-45)18-56-36(55)44-28-11-14-46(35(54)43-28)34-37(38,39)29(51)27(17-48)57-34/h5-8,11,14-16,19-20,27,29,34,40-41,48-51H,4,9-10,12-13,17-18H2,1-3H3,(H,42,52)(H,43,44,54,55)/b40-30-,41-31+/t27-,29?,34-/m0/s1
InChIKeyKFLNJKMHBHMQCY-WCVJDKSCSA-N
XLogP2.71
TPSA263.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.80
LogP ≤ 52.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 146178734) is [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is [H]/N=C(/c1cc(C(C)C)c(O)cc1O)N(/C(=N/[H])C(=O)NCC)c1ccc(C(=O)N2CCC(COC(=O)Nc3ccn([C@H]4O[C@@H](CO)C(O)C4(F)F)c(=O)n3)CC2)cc1.
What is the InChIKey of [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is KFLNJKMHBHMQCY-WCVJDKSCSA-N. The full InChI is InChI=1S/C37H44F2N8O10/c1-4-42-32(52)31(41)47(30(40)24-15-23(19(2)3)25(49)16-26(24)50)22-7-5-21(6-8-22)33(53)45-12-9-20(10-13-45)18-56-36(55)44-28-11-14-46(35(54)43-28)34-37(38,39)29(51)27(17-48)57-34/h5-8,11,14-16,19-20,27,29,34,40-41,48-51H,4,9-10,12-13,17-18H2,1-3H3,(H,42,52)(H,43,44,54,55)/b40-30-,41-31+/t27-,29?,34-/m0/s1.
What are the key properties of [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
[1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 798.80 g/mol, XLogP of 2.71, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperidin-4-yl]methyl N-[1-[(2S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 146178734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).