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

C43H64N10O10 — CID 146429774

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

5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (PubChem CID 146429774) has the molecular formula C43H64N10O10 and a molecular weight of 881.04 g/mol. Its IUPAC name is 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.

Molecular Properties

• Compound Name: 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
• PubChem CID: 146429774
• Molecular Formula: C43H64N10O10
• Molecular Weight: 881.04 g/mol
• Exact Mass: 880.48
• IUPAC Name: 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
• SMILES: COc1c(OCC(=O)NC(CCCN)C(=O)NCCN)cc2oc3cc(OCC(=O)NC(CCCN=C(N)N)C(=O)NCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C43H64N10O10/c1-24(2)10-12-26-30(61-22-34(54)53-29(42(59)50-19-16-46)9-7-17-51-43(47)48)20-32-37(38(26)56)39(57)36-27(13-11-25(3)4)40(60-5)33(21-31(36)63-32)62-23-35(55)52-28(8-6-14-44)41(58)49-18-15-45/h10-11,20-21,28-29,56H,6-9,12-19,22-23,44-46H2,1-5H3,(H,49,58)(H,50,59)(H,52,55)(H,53,54)(H4,47,48,51)
• InChIKey: IBHAXCPALICAQZ-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 336.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide (CID 146429774) is 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide.

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

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

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

The InChIKey is IBHAXCPALICAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N10O10/c1-24(2)10-12-26-30(61-22-34(54)53-29(42(59)50-19-16-46)9-7-17-51-43(47)48)20-32-37(38(26)56)39(57)36-27(13-11-25(3)4)40(60-5)33(21-31(36)63-32)62-23-35(55)52-28(8-6-14-44)41(58)49-18-15-45/h10-11,20-21,28-29,56H,6-9,12-19,22-23,44-46H2,1-5H3,(H,49,58)(H,50,59)(H,52,55)(H,53,54)(H4,47,48,51).

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

5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide has a molecular weight of 881.04 g/mol, XLogP of 0.35, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide is sourced from PubChem (CID 146429774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).