10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide

C55H62N12O10 — CID 155116736

About 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide

10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide (PubChem CID 155116736) has the molecular formula C55H62N12O10 and a molecular weight of 1051.17 g/mol. Its IUPAC name is 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide.

Molecular Properties

• Compound Name: 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide
• PubChem CID: 155116736
• Molecular Formula: C55H62N12O10
• Molecular Weight: 1051.17 g/mol
• Exact Mass: 1050.47
• IUPAC Name: 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide
• SMILES: CCO[C@H](Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c21)[C@@H](Cn1c2c(OCc3ccc(OC)cc3)cc(C(N)=O)cc2n2c3c(C)nn(CC)c3c(=O)nc12)OCC
• InChI: InChI=1S/C55H62N12O10/c1-10-65-41(22-31(5)60-65)52(70)58-54-62(7)39-23-35(50(56)68)25-42(76-29-33-14-18-37(72-8)19-15-33)47(39)63(54)27-44(74-12-3)45(75-13-4)28-64-48-40(67-46-32(6)61-66(11-2)49(46)53(71)59-55(64)67)24-36(51(57)69)26-43(48)77-30-34-16-20-38(73-9)21-17-34/h14-26,44-45H,10-13,27-30H2,1-9H3,(H2,56,68)(H2,57,69)/b58-54+/t44-,45-/m1/s1
• InChIKey: AYFWTSGVEKFCOQ-GOGHLLQZSA-N
• XLogP: 5.77
• TPSA: 255.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.17
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide?

The IUPAC name of 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide (CID 155116736) is 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide.

What is the SMILES notation for 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide?

The canonical SMILES for 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide is CCO[C@H](Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c21)[C@@H](Cn1c2c(OCc3ccc(OC)cc3)cc(C(N)=O)cc2n2c3c(C)nn(CC)c3c(=O)nc12)OCC.

What is the InChIKey of 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide?

The InChIKey is AYFWTSGVEKFCOQ-GOGHLLQZSA-N. The full InChI is InChI=1S/C55H62N12O10/c1-10-65-41(22-31(5)60-65)52(70)58-54-62(7)39-23-35(50(56)68)25-42(76-29-33-14-18-37(72-8)19-15-33)47(39)63(54)27-44(74-12-3)45(75-13-4)28-64-48-40(67-46-32(6)61-66(11-2)49(46)53(71)59-55(64)67)24-36(51(57)69)26-43(48)77-30-34-16-20-38(73-9)21-17-34/h14-26,44-45H,10-13,27-30H2,1-9H3,(H2,56,68)(H2,57,69)/b58-54+/t44-,45-/m1/s1.

What are the key properties of 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide?

10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide has a molecular weight of 1051.17 g/mol, XLogP of 5.77, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2R,3R)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazol-1-yl]-2,3-diethoxybutyl]-5-ethyl-12-[(4-methoxyphenyl)methoxy]-3-methyl-7-oxo-1,4,5,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,8,11(16),12,14-hexaene-14-carboxamide is sourced from PubChem (CID 155116736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).