[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate

C62H77F2N9O10S4 — CID 167367378

About [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate

[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate (PubChem CID 167367378) has the molecular formula C62H77F2N9O10S4 and a molecular weight of 1274.61 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate
• PubChem CID: 167367378
• Molecular Formula: C62H77F2N9O10S4
• Molecular Weight: 1274.61 g/mol
• Exact Mass: 1273.46
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate
• SMILES: CSSC(C)(C)COC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3c(cc2CS(C)(=O)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)C(C)(C)C)C1
• InChI: InChI=1S/C62H77F2N9O10S4/c1-37-53(85-36-69-37)39-21-19-38(20-22-39)28-68-57(76)49-26-43(83-60(79)82-35-62(5,6)86-84-8)32-73(49)59(78)54(61(2,3)4)70-50(74)18-16-14-12-10-11-13-15-17-23-65-56(75)44-27-48-45(24-40(44)34-87(9,80)81)46-33-71(7)58(77)52-51(46)41(29-66-52)31-72(48)55-47(64)25-42(63)30-67-55/h19-22,24-25,27,29-30,33,36,43,49,54,66H,10-18,23,26,28,31-32,34-35H2,1-9H3,(H,65,75)(H,68,76)(H,70,74)/t43-,49+,54-/m1/s1
• InChIKey: ODTWEIQNZXUJNC-FDTYQFAOSA-N
• XLogP: 10.84
• TPSA: 244.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.61
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate (CID 167367378) is [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate is CSSC(C)(C)COC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2cc3c(cc2CS(C)(=O)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate?

The InChIKey is ODTWEIQNZXUJNC-FDTYQFAOSA-N. The full InChI is InChI=1S/C62H77F2N9O10S4/c1-37-53(85-36-69-37)39-21-19-38(20-22-39)28-68-57(76)49-26-43(83-60(79)82-35-62(5,6)86-84-8)32-73(49)59(78)54(61(2,3)4)70-50(74)18-16-14-12-10-11-13-15-17-23-65-56(75)44-27-48-45(24-40(44)34-87(9,80)81)46-33-71(7)58(77)52-51(46)41(29-66-52)31-72(48)55-47(64)25-42(63)30-67-55/h19-22,24-25,27,29-30,33,36,43,49,54,66H,10-18,23,26,28,31-32,34-35H2,1-9H3,(H,65,75)(H,68,76)(H,70,74)/t43-,49+,54-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate?

[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate has a molecular weight of 1274.61 g/mol, XLogP of 10.84, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] [2-methyl-2-(methyldisulfanyl)propyl] carbonate is sourced from PubChem (CID 167367378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).