5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide

C43H50N8O10S — CID 172565843

About 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide

5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide (PubChem CID 172565843) has the molecular formula C43H50N8O10S and a molecular weight of 870.99 g/mol. Its IUPAC name is 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide
• PubChem CID: 172565843
• Molecular Formula: C43H50N8O10S
• Molecular Weight: 870.99 g/mol
• Exact Mass: 870.34
• IUPAC Name: 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCCNCCCNC(=O)CNC(=O)CNC(=O)CCNC(=O)c1ccc(C#N)c(SC(C)C)n1)CC3
• InChI: InChI=1S/C43H50N8O10S/c1-23(2)62-43-25(20-44)10-12-29(51-43)42(60)48-18-13-31(52)49-22-33(54)50-21-32(53)46-16-5-14-45-15-6-17-47-41(59)24-9-11-26-28(19-24)39(57)35-36(37(26)55)40(58)34-27(38(35)56)7-4-8-30(34)61-3/h4,7-8,10,12,23-24,45,55,57H,5-6,9,11,13-19,21-22H2,1-3H3,(H,46,53)(H,47,59)(H,48,60)(H,49,52)(H,50,54)
• InChIKey: KPHXAPYYGAZFMI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 278.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.99
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide?

The IUPAC name of 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide (CID 172565843) is 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCCNCCCNC(=O)CNC(=O)CNC(=O)CCNC(=O)c1ccc(C#N)c(SC(C)C)n1)CC3.

What is the InChIKey of 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide?

The InChIKey is KPHXAPYYGAZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N8O10S/c1-23(2)62-43-25(20-44)10-12-29(51-43)42(60)48-18-13-31(52)49-22-33(54)50-21-32(53)46-16-5-14-45-15-6-17-47-41(59)24-9-11-26-28(19-24)39(57)35-36(37(26)55)40(58)34-27(38(35)56)7-4-8-30(34)61-3/h4,7-8,10,12,23-24,45,55,57H,5-6,9,11,13-19,21-22H2,1-3H3,(H,46,53)(H,47,59)(H,48,60)(H,49,52)(H,50,54).

What are the key properties of 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide?

5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide has a molecular weight of 870.99 g/mol, XLogP of 1.41, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 172565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).