5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide

C44H52N12O12 — CID 123431985

About 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide

5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 123431985) has the molecular formula C44H52N12O12 and a molecular weight of 940.97 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
• PubChem CID: 123431985
• Molecular Formula: C44H52N12O12
• Molecular Weight: 940.97 g/mol
• Exact Mass: 940.38
• IUPAC Name: 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)CN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C44H52N12O12/c1-65-32-11-7-23(16-27(32)39(46)60)53-37(58)21-51-41(62)29-19-26(10-14-34(29)67-3)55-43(64)31(6-5-15-49-44(47)48)56-42(63)30-18-25(9-13-35(30)68-4)54-38(59)22-50-40(61)28-17-24(52-36(57)20-45)8-12-33(28)66-2/h7-14,16-19,31H,5-6,15,20-22,45H2,1-4H3,(H2,46,60)(H,50,61)(H,51,62)(H,52,57)(H,53,58)(H,54,59)(H,55,64)(H,56,63)(H4,47,48,49)
• InChIKey: UDCRIZXSCRKMKI-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 374.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.97
LogP ≤ 5	0.24
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?

The IUPAC name of 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide (CID 123431985) is 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?

The canonical SMILES for 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide is COc1ccc(NC(=O)CNC(=O)c2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)CN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?

The InChIKey is UDCRIZXSCRKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N12O12/c1-65-32-11-7-23(16-27(32)39(46)60)53-37(58)21-51-41(62)29-19-26(10-14-34(29)67-3)55-43(64)31(6-5-15-49-44(47)48)56-42(63)30-18-25(9-13-35(30)68-4)54-38(59)22-50-40(61)28-17-24(52-36(57)20-45)8-12-33(28)66-2/h7-14,16-19,31H,5-6,15,20-22,45H2,1-4H3,(H2,46,60)(H,50,61)(H,51,62)(H,52,57)(H,53,58)(H,54,59)(H,55,64)(H,56,63)(H4,47,48,49).

What are the key properties of 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide?

5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 940.97 g/mol, XLogP of 0.24, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoacetyl)amino]-N-[2-[3-[[1-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 123431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).