N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide

C97H147N13O22 — CID 172936481

About N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide

N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide (PubChem CID 172936481) has the molecular formula C97H147N13O22 and a molecular weight of 1847.31 g/mol. Its IUPAC name is N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide
• PubChem CID: 172936481
• Molecular Formula: C97H147N13O22
• Molecular Weight: 1847.31 g/mol
• Exact Mass: 1846.08
• IUPAC Name: N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cc(CCCC(=O)NCCOCCOCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)C/C(=N/OC(C)(C)C)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C97H147N13O22/c1-63-23-15-14-16-24-64(2)81(121-11)59-75-32-29-69(7)97(120,131-75)91(117)94(118)108-39-19-17-27-80(108)95(119)130-82(60-77(106-132-96(8,9)10)65(3)54-68(6)89(116)90(123-13)88(115)67(5)53-63)66(4)55-70-30-34-79(83(56-70)122-12)110-61-72(104-107-110)25-21-28-84(113)100-38-44-127-48-52-129-50-46-125-42-35-73(111)26-22-41-124-45-49-128-51-47-126-43-36-85(114)99-37-18-20-40-109-93-86(92(98)101-62-102-93)87(105-109)78-58-71-57-74(112)31-33-76(71)103-78/h14-16,23-24,31,33,54,57-58,61-63,65-67,69-70,75,79-83,89-90,103,112,116,120H,17-22,25-30,32,34-53,55-56,59-60H2,1-13H3,(H,99,114)(H,100,113)(H2,98,101,102)/b16-14-,23-15-,64-24-,68-54-,106-77-/t63-,65-,66-,67-,69-,70+,75+,79+,80+,81+,82+,83-,89-,90+,97-/m1/s1
• InChIKey: LLLICOOBAXLGRP-PJCAQOBZSA-N
• XLogP: 11.09
• TPSA: 446.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.31
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide?

The IUPAC name of N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide (CID 172936481) is N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide.

What is the SMILES notation for N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide?

The canonical SMILES for N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cc(CCCC(=O)NCCOCCOCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)C/C(=N/OC(C)(C)C)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide?

The InChIKey is LLLICOOBAXLGRP-PJCAQOBZSA-N. The full InChI is InChI=1S/C97H147N13O22/c1-63-23-15-14-16-24-64(2)81(121-11)59-75-32-29-69(7)97(120,131-75)91(117)94(118)108-39-19-17-27-80(108)95(119)130-82(60-77(106-132-96(8,9)10)65(3)54-68(6)89(116)90(123-13)88(115)67(5)53-63)66(4)55-70-30-34-79(83(56-70)122-12)110-61-72(104-107-110)25-21-28-84(113)100-38-44-127-48-52-129-50-46-125-42-35-73(111)26-22-41-124-45-49-128-51-47-126-43-36-85(114)99-37-18-20-40-109-93-86(92(98)101-62-102-93)87(105-109)78-58-71-57-74(112)31-33-76(71)103-78/h14-16,23-24,31,33,54,57-58,61-63,65-67,69-70,75,79-83,89-90,103,112,116,120H,17-22,25-30,32,34-53,55-56,59-60H2,1-13H3,(H,99,114)(H,100,113)(H2,98,101,102)/b16-14-,23-15-,64-24-,68-54-,106-77-/t63-,65-,66-,67-,69-,70+,75+,79+,80+,81+,82+,83-,89-,90+,97-/m1/s1.

What are the key properties of N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide?

N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide has a molecular weight of 1847.31 g/mol, XLogP of 11.09, 43 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[6-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-4-[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-14-[(2-methylpropan-2-yl)oxyimino]-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]butanamide is sourced from PubChem (CID 172936481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).