[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate

C47H59F2N13O18P2S — CID 138461631

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
SMILESCC(C)C(NCCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C47H59F2N13O18P2S/c1-24(2)35(51-15-4-3-5-17-60-31(64)12-13-32(60)65)42(67)57-27(7-6-16-52-45(50)68)41(66)56-26-10-8-25(9-11-26)19-74-47(70)59-39-36-40(54-22-53-39)62(23-55-36)44-33(48)37-29(78-44)21-76-82(73,83)80-38-28(20-75-81(71,72)79-37)77-43(34(38)49)61-18-14-30(63)58-46(61)69/h8-14,18,22-24,27-29,33-35,37-38,43-44,51H,3-7,15-17,19-21H2,1-2H3,(H,56,66)(H,57,67)(H,71,72)(H,73,83)(H3,50,52,68)(H,58,63,69)(H,53,54,59,70)/t27?,28-,29-,33-,34-,35?,37-,38-,43-,44-,82?/m1/s1
InChIKeyZIFUVPMZBLPIJN-BYDANSHESA-N
MW1226.07 g/mol
LogP1.31
Rot. Bonds21

About [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (PubChem CID 138461631) has the molecular formula C47H59F2N13O18P2S and a molecular weight of 1226.07 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
PubChem CID138461631
Molecular FormulaC47H59F2N13O18P2S
Molecular Weight1226.07 g/mol
Exact Mass1225.33
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
SMILESCC(C)C(NCCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1
InChIInChI=1S/C47H59F2N13O18P2S/c1-24(2)35(51-15-4-3-5-17-60-31(64)12-13-32(60)65)42(67)57-27(7-6-16-52-45(50)68)41(66)56-26-10-8-25(9-11-26)19-74-47(70)59-39-36-40(54-22-53-39)62(23-55-36)44-33(48)37-29(78-44)21-76-82(73,83)80-38-28(20-75-81(71,72)79-37)77-43(34(38)49)61-18-14-30(63)58-46(61)69/h8-14,18,22-24,27-29,33-35,37-38,43-44,51H,3-7,15-17,19-21H2,1-2H3,(H,56,66)(H,57,67)(H,71,72)(H,73,83)(H3,50,52,68)(H,58,63,69)(H,53,54,59,70)/t27?,28-,29-,33-,34-,35?,37-,38-,43-,44-,82?/m1/s1
InChIKeyZIFUVPMZBLPIJN-BYDANSHESA-N
XLogP1.31
TPSA412.43 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.07
LogP ≤ 51.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (CID 138461631) is [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is CC(C)C(NCCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)cc1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
The InChIKey is ZIFUVPMZBLPIJN-BYDANSHESA-N. The full InChI is InChI=1S/C47H59F2N13O18P2S/c1-24(2)35(51-15-4-3-5-17-60-31(64)12-13-32(60)65)42(67)57-27(7-6-16-52-45(50)68)41(66)56-26-10-8-25(9-11-26)19-74-47(70)59-39-36-40(54-22-53-39)62(23-55-36)44-33(48)37-29(78-44)21-76-82(73,83)80-38-28(20-75-81(71,72)79-37)77-43(34(38)49)61-18-14-30(63)58-46(61)69/h8-14,18,22-24,27-29,33-35,37-38,43-44,51H,3-7,15-17,19-21H2,1-2H3,(H,56,66)(H,57,67)(H,71,72)(H,73,83)(H3,50,52,68)(H,58,63,69)(H,53,54,59,70)/t27?,28-,29-,33-,34-,35?,37-,38-,43-,44-,82?/m1/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate has a molecular weight of 1226.07 g/mol, XLogP of 1.31, 21 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is sourced from PubChem (CID 138461631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).