N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

C86H130N10O22 — CID 171589515

About N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (PubChem CID 171589515) has the molecular formula C86H130N10O22 and a molecular weight of 1656.03 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• PubChem CID: 171589515
• Molecular Formula: C86H130N10O22
• Molecular Weight: 1656.03 g/mol
• Exact Mass: 1654.94
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• 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]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)/C(=N/OCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)nccc43)CC2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C86H130N10O22/c1-54-16-12-11-13-17-55(2)71(106-8)51-64-22-19-60(7)86(105,118-64)81(102)83(103)95-31-15-14-18-67(95)84(104)116-72(57(4)48-61-20-23-68(97)73(49-61)107-9)52-69(98)56(3)47-59(6)79(101)80(108-10)77(58(5)46-54)93-115-53-74(99)89-30-35-110-37-39-112-41-43-114-45-44-113-42-40-111-38-36-109-34-28-75(100)94-32-26-63(27-33-94)96-66-25-29-90-82(87)76(66)78(92-96)62-21-24-70-65(50-62)91-85(88)117-70/h11-13,16-17,21,24-25,29,47,50,54,56-58,60-61,63-64,67-69,71-73,79-80,97-98,101,105H,14-15,18-20,22-23,26-28,30-46,48-49,51-53H2,1-10H3,(H2,87,90)(H2,88,91)(H,89,99)/b13-11-,16-12-,55-17-,59-47-,93-77+/t54-,56-,57-,58-,60-,61+,64+,67+,68?,69-,71+,72+,73-,79-,80+,86-/m1/s1
• InChIKey: BNJLRGOTSCUACY-ZESOTVQCSA-N
• XLogP: 7.96
• TPSA: 416.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.03
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (CID 171589515) is N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide 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]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)/C(=N/OCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)nccc43)CC2)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The InChIKey is BNJLRGOTSCUACY-ZESOTVQCSA-N. The full InChI is InChI=1S/C86H130N10O22/c1-54-16-12-11-13-17-55(2)71(106-8)51-64-22-19-60(7)86(105,118-64)81(102)83(103)95-31-15-14-18-67(95)84(104)116-72(57(4)48-61-20-23-68(97)73(49-61)107-9)52-69(98)56(3)47-59(6)79(101)80(108-10)77(58(5)46-54)93-115-53-74(99)89-30-35-110-37-39-112-41-43-114-45-44-113-42-40-111-38-36-109-34-28-75(100)94-32-26-63(27-33-94)96-66-25-29-90-82(87)76(66)78(92-96)62-21-24-70-65(50-62)91-85(88)117-70/h11-13,16-17,21,24-25,29,47,50,54,56-58,60-61,63-64,67-69,71-73,79-80,97-98,101,105H,14-15,18-20,22-23,26-28,30-46,48-49,51-53H2,1-10H3,(H2,87,90)(H2,88,91)(H,89,99)/b13-11-,16-12-,55-17-,59-47-,93-77+/t54-,56-,57-,58-,60-,61+,64+,67+,68?,69-,71+,72+,73-,79-,80+,86-/m1/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide has a molecular weight of 1656.03 g/mol, XLogP of 7.96, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide is sourced from PubChem (CID 171589515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).