5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide

C56H92N14O10 — CID 71515967

About 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide

5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide (PubChem CID 71515967) has the molecular formula C56H92N14O10 and a molecular weight of 1121.44 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide
• PubChem CID: 71515967
• Molecular Formula: C56H92N14O10
• Molecular Weight: 1121.44 g/mol
• Exact Mass: 1120.71
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide
• SMILES: COc1c(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCCNCCCN(C)C)cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCCNCCCN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C56H92N14O10/c1-36(2)18-20-38-42(78-34-46(71)67-40(16-10-26-65-55(57)58)53(75)63-28-12-22-61-24-14-30-69(5)6)32-44-49(50(38)73)51(74)48-39(21-19-37(3)4)52(77-9)45(33-43(48)80-44)79-35-47(72)68-41(17-11-27-66-56(59)60)54(76)64-29-13-23-62-25-15-31-70(7)8/h18-19,32-33,40-41,61-62,73H,10-17,20-31,34-35H2,1-9H3,(H,63,75)(H,64,76)(H,67,71)(H,68,72)(H4,57,58,65)(H4,59,60,66)
• InChIKey: DQECGUGCIXONLR-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 353.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.44
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide (CID 71515967) is 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide is COc1c(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCCNCCCN(C)C)cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCCNCCCN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide?

The InChIKey is DQECGUGCIXONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H92N14O10/c1-36(2)18-20-38-42(78-34-46(71)67-40(16-10-26-65-55(57)58)53(75)63-28-12-22-61-24-14-30-69(5)6)32-44-49(50(38)73)51(74)48-39(21-19-37(3)4)52(77-9)45(33-43(48)80-44)79-35-47(72)68-41(17-11-27-66-56(59)60)54(76)64-29-13-23-62-25-15-31-70(7)8/h18-19,32-33,40-41,61-62,73H,10-17,20-31,34-35H2,1-9H3,(H,63,75)(H,64,76)(H,67,71)(H,68,72)(H4,57,58,65)(H4,59,60,66).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide?

5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide has a molecular weight of 1121.44 g/mol, XLogP of 1.61, 39 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[6-[2-[[5-(diaminomethylideneamino)-1-[3-[3-(dimethylamino)propylamino]propylamino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[3-[3-(dimethylamino)propylamino]propyl]pentanamide is sourced from PubChem (CID 71515967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).