4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C67H73FN13O24P3S — CID 167608760

IUPAC4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCCC1=CC(C)(C)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c5nccc(N)c45)c2)ccc1C(=O)O)c1cc2c(cc1O3)NC(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C67H73FN13O24P3S/c1-7-37-30-65(2,3)75-50-27-53-47(25-44(37)50)61(48-26-45-41(36-109(94,95)96)31-66(4,5)76-51(45)28-54(48)101-53)46-24-38(15-16-43(46)64(85)86)52(82)14-10-19-74-63(84)39-11-8-13-42(23-39)99-35-58(77-79-70)98-22-21-97-34-57(83)72-18-9-12-40-32-81(62-60(40)49(69)17-20-73-62)59-29-55(103-67(6,68)78-80-71)56(102-59)33-100-107(90,91)105-108(92,93)104-106(87,88)89/h8,11,13,15-17,20,23-28,30-32,55-56,58-59,76H,7,10,14,18-19,21-22,29,33-36H2,1-6H3,(H2,69,73)(H,72,83)(H,74,84)(H,85,86)(H,90,91)(H,92,93)(H2,87,88,89)(H,94,95,96)/t55-,56-,58?,59-,67-/m1/s1
InChIKeyYAWGEYSEBHTYQF-FAIPSZPOSA-N
MW1588.37 g/mol
LogP8.93
Rot. Bonds33

About 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 167608760) has the molecular formula C67H73FN13O24P3S and a molecular weight of 1588.37 g/mol. Its IUPAC name is 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
PubChem CID167608760
Molecular FormulaC67H73FN13O24P3S
Molecular Weight1588.37 g/mol
Exact Mass1587.38
IUPAC Name4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCCC1=CC(C)(C)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c5nccc(N)c45)c2)ccc1C(=O)O)c1cc2c(cc1O3)NC(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C67H73FN13O24P3S/c1-7-37-30-65(2,3)75-50-27-53-47(25-44(37)50)61(48-26-45-41(36-109(94,95)96)31-66(4,5)76-51(45)28-54(48)101-53)46-24-38(15-16-43(46)64(85)86)52(82)14-10-19-74-63(84)39-11-8-13-42(23-39)99-35-58(77-79-70)98-22-21-97-34-57(83)72-18-9-12-40-32-81(62-60(40)49(69)17-20-73-62)59-29-55(103-67(6,68)78-80-71)56(102-59)33-100-107(90,91)105-108(92,93)104-106(87,88)89/h8,11,13,15-17,20,23-28,30-32,55-56,58-59,76H,7,10,14,18-19,21-22,29,33-36H2,1-6H3,(H2,69,73)(H,72,83)(H,74,84)(H,85,86)(H,90,91)(H,92,93)(H2,87,88,89)(H,94,95,96)/t55-,56-,58?,59-,67-/m1/s1
InChIKeyYAWGEYSEBHTYQF-FAIPSZPOSA-N
XLogP8.93
TPSA547.89 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001588.37
LogP ≤ 58.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 167608760) is 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CCC1=CC(C)(C)N=c2cc3c(cc21)=C(c1cc(C(=O)CCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5C[C@@H](O[C@](C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c5nccc(N)c45)c2)ccc1C(=O)O)c1cc2c(cc1O3)NC(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The InChIKey is YAWGEYSEBHTYQF-FAIPSZPOSA-N. The full InChI is InChI=1S/C67H73FN13O24P3S/c1-7-37-30-65(2,3)75-50-27-53-47(25-44(37)50)61(48-26-45-41(36-109(94,95)96)31-66(4,5)76-51(45)28-54(48)101-53)46-24-38(15-16-43(46)64(85)86)52(82)14-10-19-74-63(84)39-11-8-13-42(23-39)99-35-58(77-79-70)98-22-21-97-34-57(83)72-18-9-12-40-32-81(62-60(40)49(69)17-20-73-62)59-29-55(103-67(6,68)78-80-71)56(102-59)33-100-107(90,91)105-108(92,93)104-106(87,88)89/h8,11,13,15-17,20,23-28,30-32,55-56,58-59,76H,7,10,14,18-19,21-22,29,33-36H2,1-6H3,(H2,69,73)(H,72,83)(H,74,84)(H,85,86)(H,90,91)(H,92,93)(H2,87,88,89)(H,94,95,96)/t55-,56-,58?,59-,67-/m1/s1.
What are the key properties of 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 1588.37 g/mol, XLogP of 8.93, 33 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 167608760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).