6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid

C63H84N12O16 — CID 170338836

IUPAC6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCCCCCCCn3cc(CN(CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)nn3)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C63H84N12O16/c1-6-7-30-74-50-55(67-60(74)72-28-19-24-41(32-72)65-61(85)91-63(2,3)4)70(5)62(86)75(56(50)82)34-44-43(57(83)84)25-26-49(66-44)64-27-17-9-8-10-18-29-73-33-42(68-69-73)31-71(35-45(76)51(80)53-47(78)37-87-58(89-53)39-20-13-11-14-21-39)36-46(77)52(81)54-48(79)38-88-59(90-54)40-22-15-12-16-23-40/h11-16,20-23,25-26,33,41,45-48,51-54,58-59,76-81H,8-10,17-19,24,27-32,34-38H2,1-5H3,(H,64,66)(H,65,85)(H,83,84)/t41-,45?,46?,47-,48-,51?,52?,53-,54-,58?,59?/m1/s1
InChIKeyAPPRCMTUVSNLGL-RLBQTZOASA-N
MW1265.43 g/mol
LogP2.40
Rot. Bonds27

About 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid

6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 170338836) has the molecular formula C63H84N12O16 and a molecular weight of 1265.43 g/mol. Its IUPAC name is 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID170338836
Molecular FormulaC63H84N12O16
Molecular Weight1265.43 g/mol
Exact Mass1264.61
IUPAC Name6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCCCCCCCn3cc(CN(CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)nn3)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C63H84N12O16/c1-6-7-30-74-50-55(67-60(74)72-28-19-24-41(32-72)65-61(85)91-63(2,3)4)70(5)62(86)75(56(50)82)34-44-43(57(83)84)25-26-49(66-44)64-27-17-9-8-10-18-29-73-33-42(68-69-73)31-71(35-45(76)51(80)53-47(78)37-87-58(89-53)39-20-13-11-14-21-39)36-46(77)52(81)54-48(79)38-88-59(90-54)40-22-15-12-16-23-40/h11-16,20-23,25-26,33,41,45-48,51-54,58-59,76-81H,8-10,17-19,24,27-32,34-38H2,1-5H3,(H,64,66)(H,65,85)(H,83,84)/t41-,45?,46?,47-,48-,51?,52?,53-,54-,58?,59?/m1/s1
InChIKeyAPPRCMTUVSNLGL-RLBQTZOASA-N
XLogP2.40
TPSA357.86 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.43
LogP ≤ 52.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
CID 164595466
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753745
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754373
tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68603105
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754305
tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753741
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753522
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753277

Frequently Asked Questions

What is the IUPAC name of 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid (CID 170338836) is 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCCCCCCCn3cc(CN(CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)CC(O)C(O)[C@@H]4OC(c5ccccc5)OC[C@H]4O)nn3)ccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is APPRCMTUVSNLGL-RLBQTZOASA-N. The full InChI is InChI=1S/C63H84N12O16/c1-6-7-30-74-50-55(67-60(74)72-28-19-24-41(32-72)65-61(85)91-63(2,3)4)70(5)62(86)75(56(50)82)34-44-43(57(83)84)25-26-49(66-44)64-27-17-9-8-10-18-29-73-33-42(68-69-73)31-71(35-45(76)51(80)53-47(78)37-87-58(89-53)39-20-13-11-14-21-39)36-46(77)52(81)54-48(79)38-88-59(90-54)40-22-15-12-16-23-40/h11-16,20-23,25-26,33,41,45-48,51-54,58-59,76-81H,8-10,17-19,24,27-32,34-38H2,1-5H3,(H,64,66)(H,65,85)(H,83,84)/t41-,45?,46?,47-,48-,51?,52?,53-,54-,58?,59?/m1/s1.
What are the key properties of 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid?
6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 1265.43 g/mol, XLogP of 2.40, 27 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[4-[[bis[2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]methyl]triazol-1-yl]heptylamino]-2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170338836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).