6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione

C42H46N7O7S2+ — CID 163123623

About 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione

6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione (PubChem CID 163123623) has the molecular formula C42H46N7O7S2+ and a molecular weight of 825.01 g/mol. Its IUPAC name is 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione.

Molecular Properties

• Compound Name: 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione
• PubChem CID: 163123623
• Molecular Formula: C42H46N7O7S2+
• Molecular Weight: 825.01 g/mol
• Exact Mass: 824.29
• IUPAC Name: 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione
• SMILES: CNCCC12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSCCC1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3CC1OC2=O
• InChI: InChI=1S/C42H45N7O7S2/c1-22-12-31(50)37-33(53-22)17-32-27(38(37)51)16-35-41(2,55-32)8-11-57-58-21-28-26(15-25(47-39(28)44)19-49-18-24-6-9-46-30(24)20-49)29-13-23(14-36(43)48-29)4-5-34-42(56-34,7-10-45-3)40(52)54-35/h6,9,12-15,17,20,34-35,45,51H,4-5,7-8,10-11,16,18-19,21H2,1-3H3,(H2,43,48)(H2,44,47)/p+1
• InChIKey: CKTNMESDXWQQQU-UHFFFAOYSA-O
• XLogP: 3.95
• TPSA: 205.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.01
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The IUPAC name of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione (CID 163123623) is 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione.

What is the SMILES notation for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The canonical SMILES for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione is CNCCC12OC1CCc1cc(N)nc(c1)-c1cc(C[NH+]3C=C4N=CC=C4C3)nc(N)c1CSSCCC1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3CC1OC2=O.

What is the InChIKey of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

The InChIKey is CKTNMESDXWQQQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H45N7O7S2/c1-22-12-31(50)37-33(53-22)17-32-27(38(37)51)16-35-41(2,55-32)8-11-57-58-21-28-26(15-25(47-39(28)44)19-49-18-24-6-9-46-30(24)20-49)29-13-23(14-36(43)48-29)4-5-34-42(56-34,7-10-45-3)40(52)54-35/h6,9,12-15,17,20,34-35,45,51H,4-5,7-8,10-11,16,18-19,21H2,1-3H3,(H2,43,48)(H2,44,47)/p+1.

What are the key properties of 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione?

6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione has a molecular weight of 825.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6,36-diamino-4-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-23-hydroxy-13,19-dimethyl-29-[2-(methylamino)ethyl]-14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-21,28-dione is sourced from PubChem (CID 163123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).