10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C76H91N9O10S2 — CID 145475629

About 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 145475629) has the molecular formula C76H91N9O10S2 and a molecular weight of 1354.75 g/mol. Its IUPAC name is 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• PubChem CID: 145475629
• Molecular Formula: C76H91N9O10S2
• Molecular Weight: 1354.75 g/mol
• Exact Mass: 1353.63
• IUPAC Name: 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCC1CC3C1CCC(c3c4n(c5cc(C(=O)NS(=O)(=O)N6CCC6)ccc35)CC3(C(=O)N5C[C@H]6C[C@@H]5CN6CC(C)C)CC3c3cc(OC)ccc3-4)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
• InChI: InChI=1S/C76H91N9O10S2/c1-44(2)39-80-40-52-33-51(80)41-83(52)74(89)76-38-63(76)61-36-54(95-4)18-24-57(61)70-68(59-22-16-49(32-66(59)85(70)43-76)72(87)78-97(92,93)81-26-8-27-81)47-13-11-45(12-14-47)64-34-50-25-28-79(64)29-30-82(50)73(88)75-37-62(75)60-35-53(94-3)17-23-56(60)69-67(46-9-6-5-7-10-46)58-21-15-48(31-65(58)84(69)42-75)71(86)77-96(90,91)55-19-20-55/h15-18,21-24,31-32,35-36,44-47,50-52,55,62-64H,5-14,19-20,25-30,33-34,37-43H2,1-4H3,(H,77,86)(H,78,87)/t45?,47?,50?,51-,52-,62?,63?,64?,75?,76?/m1/s1
• InChIKey: XATUTQHFGUWQOS-OAUISRDASA-N
• XLogP: 10.46
• TPSA: 205.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.75
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 145475629) is 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCC1CC3C1CCC(c3c4n(c5cc(C(=O)NS(=O)(=O)N6CCC6)ccc35)CC3(C(=O)N5C[C@H]6C[C@@H]5CN6CC(C)C)CC3c3cc(OC)ccc3-4)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.

What is the InChIKey of 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is XATUTQHFGUWQOS-OAUISRDASA-N. The full InChI is InChI=1S/C76H91N9O10S2/c1-44(2)39-80-40-52-33-51(80)41-83(52)74(89)76-38-63(76)61-36-54(95-4)18-24-57(61)70-68(59-22-16-49(32-66(59)85(70)43-76)72(87)78-97(92,93)81-26-8-27-81)47-13-11-45(12-14-47)64-34-50-25-28-79(64)29-30-82(50)73(88)75-37-62(75)60-35-53(94-3)17-23-56(60)69-67(46-9-6-5-7-10-46)58-21-15-48(31-65(58)84(69)42-75)71(86)77-96(90,91)55-19-20-55/h15-18,21-24,31-32,35-36,44-47,50-52,55,62-64H,5-14,19-20,25-30,33-34,37-43H2,1-4H3,(H,77,86)(H,78,87)/t45?,47?,50?,51-,52-,62?,63?,64?,75?,76?/m1/s1.

What are the key properties of 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 1354.75 g/mol, XLogP of 10.46, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-[4-[15-(azetidin-1-ylsulfonylcarbamoyl)-5-methoxy-10-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-19-yl]cyclohexyl]-1,4-diazabicyclo[3.2.2]nonane-4-carbonyl]-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 145475629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).