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

C44H66N12O10 — CID 71515905

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

N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71515905) has the molecular formula C44H66N12O10 and a molecular weight of 923.09 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 71515905
• Molecular Formula: C44H66N12O10
• Molecular Weight: 923.09 g/mol
• Exact Mass: 922.50
• IUPAC Name: N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: COc1c(OCC(=O)NC(CCCN=C(N)N)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/C44H66N12O10/c1-24(2)10-12-26-30(64-22-34(57)55-28(41(61)51-18-14-45)8-6-16-53-43(47)48)20-32-37(38(26)59)39(60)36-27(13-11-25(3)4)40(63-5)33(21-31(36)66-32)65-23-35(58)56-29(42(62)52-19-15-46)9-7-17-54-44(49)50/h10-11,20-21,28-29,59H,6-9,12-19,22-23,45-46H2,1-5H3,(H,51,61)(H,52,62)(H,55,57)(H,56,58)(H4,47,48,53)(H4,49,50,54)
• InChIKey: BQOKEJZJCSYXIE-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 375.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.09
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	11
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 N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 71515905) is N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide.

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

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

The InChIKey is BQOKEJZJCSYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N12O10/c1-24(2)10-12-26-30(64-22-34(57)55-28(41(61)51-18-14-45)8-6-16-53-43(47)48)20-32-37(38(26)59)39(60)36-27(13-11-25(3)4)40(63-5)33(21-31(36)66-32)65-23-35(58)56-29(42(62)52-19-15-46)9-7-17-54-44(49)50/h10-11,20-21,28-29,59H,6-9,12-19,22-23,45-46H2,1-5H3,(H,51,61)(H,52,62)(H,55,57)(H,56,58)(H4,47,48,53)(H4,49,50,54).

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

N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 923.09 g/mol, XLogP of -0.34, 27 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[[2-[6-[2-[[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71515905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).