[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C83H103N13O26P2+2 — CID 174030609

IUPAC[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4CO[P+](=O)O[C@H]5C[C@H](Oc6ccncn6)CC5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
InChIInChI=1S/C83H101N13O26P2/c1-54(2)72(90-69(98)26-29-108-31-33-110-35-37-112-39-41-114-43-44-115-42-40-113-38-36-111-34-32-109-30-28-85-68(97)23-24-71(99)95-48-59-13-6-5-11-57(59)19-20-58-12-8-10-16-65(58)95)79(103)88-55(3)77(101)89-62-21-17-56(18-22-62)49-116-83(105)94(4)47-60-14-7-9-15-64(60)78(102)92-82-91-76-73(80(104)93-82)87-53-96(76)81-75-74(100)67(120-81)51-118-123(106)121-66-46-63(119-70-25-27-84-52-86-70)45-61(66)50-117-124(107)122-75/h5-18,21-22,25,27,52-55,61,63,66-67,72,74-75,81,100H,23-24,26,28-51H2,1-4H3,(H4-2,85,88,89,90,91,92,93,97,98,101,102,103,104)/p+2/t55-,61?,63+,66-,67+,72-,74+,75+,81+/m0/s1
InChIKeyWQTVCTXISUAMCO-FALFBCEISA-P
MW1760.75 g/mol
LogP6.13
Rot. Bonds45

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 174030609) has the molecular formula C83H103N13O26P2+2 and a molecular weight of 1760.75 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
PubChem CID174030609
Molecular FormulaC83H103N13O26P2+2
Molecular Weight1760.75 g/mol
Exact Mass1759.66
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4CO[P+](=O)O[C@H]5C[C@H](Oc6ccncn6)CC5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
InChIInChI=1S/C83H101N13O26P2/c1-54(2)72(90-69(98)26-29-108-31-33-110-35-37-112-39-41-114-43-44-115-42-40-113-38-36-111-34-32-109-30-28-85-68(97)23-24-71(99)95-48-59-13-6-5-11-57(59)19-20-58-12-8-10-16-65(58)95)79(103)88-55(3)77(101)89-62-21-17-56(18-22-62)49-116-83(105)94(4)47-60-14-7-9-15-64(60)78(102)92-82-91-76-73(80(104)93-82)87-53-96(76)81-75-74(100)67(120-81)51-118-123(106)121-66-46-63(119-70-25-27-84-52-86-70)45-61(66)50-117-124(107)122-75/h5-18,21-22,25,27,52-55,61,63,66-67,72,74-75,81,100H,23-24,26,28-51H2,1-4H3,(H4-2,85,88,89,90,91,92,93,97,98,101,102,103,104)/p+2/t55-,61?,63+,66-,67+,72-,74+,75+,81+/m0/s1
InChIKeyWQTVCTXISUAMCO-FALFBCEISA-P
XLogP6.13
TPSA468.29 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.75
LogP ≤ 56.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 166508420
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 155721382
[4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 174030591
[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 174030619
[4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 167548277
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-N-methylcarbamate
CID 155721317
[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 155721416
(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 142602493
[(2R,3R,5S)-2-[2-[[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-oxo-[[(1R,3S)-3-pyrimidin-4-yloxycyclopentyl]methoxy]phosphanium
CID 174030680
[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 167542440
(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
CID 121451477
[2-[(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-9-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 139307759

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 174030609) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4CO[P+](=O)O[C@H]5C[C@H](Oc6ccncn6)CC5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is WQTVCTXISUAMCO-FALFBCEISA-P. The full InChI is InChI=1S/C83H101N13O26P2/c1-54(2)72(90-69(98)26-29-108-31-33-110-35-37-112-39-41-114-43-44-115-42-40-113-38-36-111-34-32-109-30-28-85-68(97)23-24-71(99)95-48-59-13-6-5-11-57(59)19-20-58-12-8-10-16-65(58)95)79(103)88-55(3)77(101)89-62-21-17-56(18-22-62)49-116-83(105)94(4)47-60-14-7-9-15-64(60)78(102)92-82-91-76-73(80(104)93-82)87-53-96(76)81-75-74(100)67(120-81)51-118-123(106)121-66-46-63(119-70-25-27-84-52-86-70)45-61(66)50-117-124(107)122-75/h5-18,21-22,25,27,52-55,61,63,66-67,72,74-75,81,100H,23-24,26,28-51H2,1-4H3,(H4-2,85,88,89,90,91,92,93,97,98,101,102,103,104)/p+2/t55-,61?,63+,66-,67+,72-,74+,75+,81+/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1760.75 g/mol, XLogP of 6.13, 45 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 174030609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).