methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate

C41H56N8O12 — CID 132606861

About methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate

methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate (PubChem CID 132606861) has the molecular formula C41H56N8O12 and a molecular weight of 852.94 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate
• PubChem CID: 132606861
• Molecular Formula: C41H56N8O12
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.40
• IUPAC Name: methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC)c3c(=O)c12
• InChI: InChI=1S/C41H56N8O12/c1-23(2)11-15-57-25-17-29(59-21-33(50)48-27(38(53)55-5)9-7-13-46-40(42)43)35-31(19-25)61-32-20-26(58-16-12-24(3)4)18-30(36(32)37(35)52)60-22-34(51)49-28(39(54)56-6)10-8-14-47-41(44)45/h11-12,17-20,27-28H,7-10,13-16,21-22H2,1-6H3,(H,48,50)(H,49,51)(H4,42,43,46)(H4,44,45,47)/t27-,28-/m0/s1
• InChIKey: SKWSVICJYZFUFQ-NSOVKSMOSA-N
• XLogP: 1.82
• TPSA: 306.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	6
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 methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate?

The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate (CID 132606861) is methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC)c3c(=O)c12.

What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate?

The InChIKey is SKWSVICJYZFUFQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C41H56N8O12/c1-23(2)11-15-57-25-17-29(59-21-33(50)48-27(38(53)55-5)9-7-13-46-40(42)43)35-31(19-25)61-32-20-26(58-16-12-24(3)4)18-30(36(32)37(35)52)60-22-34(51)49-28(39(54)56-6)10-8-14-47-41(44)45/h11-12,17-20,27-28H,7-10,13-16,21-22H2,1-6H3,(H,48,50)(H,49,51)(H4,42,43,46)(H4,44,45,47)/t27-,28-/m0/s1.

What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate?

methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate has a molecular weight of 852.94 g/mol, XLogP of 1.82, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-(diaminomethylideneamino)-2-[[2-[8-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethoxy]-3,6-bis(3-methylbut-2-enoxy)-9-oxoxanthen-1-yl]oxyacetyl]amino]pentanoate is sourced from PubChem (CID 132606861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).