[4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C59H62N13O11+ — CID 163614483

About [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

[4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 163614483) has the molecular formula C59H62N13O11+ and a molecular weight of 1129.22 g/mol. Its IUPAC name is [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 163614483
• Molecular Formula: C59H62N13O11+
• Molecular Weight: 1129.22 g/mol
• Exact Mass: 1128.47
• IUPAC Name: [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: COc1ccc2cc3[n+](cc2c1OC(=O)N(C)CCNC(=O)c1cc(/N=N/c2ccc(COC(=O)N(C)CCN(C)C(=O)n4ccc5c(N(C)[C@H]6CN(C(=O)CC#N)CC[C@H]6C)ncnc54)cc2)ccc1O)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C59H61N13O11/c1-36-16-21-71(52(74)15-19-60)32-47(36)69(5)54-42-18-23-72(55(42)63-34-62-54)57(76)66(2)25-26-68(4)58(77)80-33-37-7-10-40(11-8-37)64-65-41-12-13-48(73)44(29-41)56(75)61-20-24-67(3)59(78)83-53-45-31-70-22-17-39-28-50-51(82-35-81-50)30-43(39)46(70)27-38(45)9-14-49(53)79-6/h7-14,18,23,27-31,34,36,47H,15-17,20-22,24-26,32-33,35H2,1-6H3,(H-,61,64,73,75)/p+1/t36-,47+/m1/s1
• InChIKey: HIUPOHRVUQXGOG-OUCNJGTRSA-O
• XLogP: 7.57
• TPSA: 263.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.22
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 163614483) is [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is COc1ccc2cc3[n+](cc2c1OC(=O)N(C)CCNC(=O)c1cc(/N=N/c2ccc(COC(=O)N(C)CCN(C)C(=O)n4ccc5c(N(C)[C@H]6CN(C(=O)CC#N)CC[C@H]6C)ncnc54)cc2)ccc1O)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is HIUPOHRVUQXGOG-OUCNJGTRSA-O. The full InChI is InChI=1S/C59H61N13O11/c1-36-16-21-71(52(74)15-19-60)32-47(36)69(5)54-42-18-23-72(55(42)63-34-62-54)57(76)66(2)25-26-68(4)58(77)80-33-37-7-10-40(11-8-37)64-65-41-12-13-48(73)44(29-41)56(75)61-20-24-67(3)59(78)83-53-45-31-70-22-17-39-28-50-51(82-35-81-50)30-43(39)46(70)27-38(45)9-14-49(53)79-6/h7-14,18,23,27-31,34,36,47H,15-17,20-22,24-26,32-33,35H2,1-6H3,(H-,61,64,73,75)/p+1/t36-,47+/m1/s1.

What are the key properties of [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

[4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1129.22 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-hydroxy-3-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxycarbonyl-methylamino]ethylcarbamoyl]phenyl]diazenyl]phenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 163614483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).