10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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

C43H51N5O7S2 — CID 71147969

About 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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 71147969) has the molecular formula C43H51N5O7S2 and a molecular weight of 814.04 g/mol. Its IUPAC name is 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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: 71147969
• Molecular Formula: C43H51N5O7S2
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.32
• IUPAC Name: 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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(S(=O)(=O)N1CC3CN(Cc4ccccc4)C[C@H]3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
• InChI: InChI=1S/C43H51N5O7S2/c1-54-34-13-15-35-37(21-34)38-22-43(38,56(50,51)47-26-32-24-45(25-33(32)27-47)23-29-8-4-2-5-9-29)28-48-39-20-31(42(49)44-57(52,53)46-16-18-55-19-17-46)12-14-36(39)40(41(35)48)30-10-6-3-7-11-30/h2,4-5,8-9,12-15,20-21,30,32-33,38H,3,6-7,10-11,16-19,22-28H2,1H3,(H,44,49)/t32-,33?,38?,43?/m0/s1
• InChIKey: JIVFTAXASCZNEL-DYPPBYDOSA-N
• XLogP: 5.30
• TPSA: 130.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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 71147969) is 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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(S(=O)(=O)N1CC3CN(Cc4ccccc4)C[C@H]3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21.

What is the InChIKey of 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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 JIVFTAXASCZNEL-DYPPBYDOSA-N. The full InChI is InChI=1S/C43H51N5O7S2/c1-54-34-13-15-35-37(21-34)38-22-43(38,56(50,51)47-26-32-24-45(25-33(32)27-47)23-29-8-4-2-5-9-29)28-48-39-20-31(42(49)44-57(52,53)46-16-18-55-19-17-46)12-14-36(39)40(41(35)48)30-10-6-3-7-11-30/h2,4-5,8-9,12-15,20-21,30,32-33,38H,3,6-7,10-11,16-19,22-28H2,1H3,(H,44,49)/t32-,33?,38?,43?/m0/s1.

What are the key properties of 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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 814.04 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(3aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-19-cyclohexyl-5-methoxy-N-morpholin-4-ylsulfonyl-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 71147969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).