(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride

C42H44Cl2N8O17 — CID 146540413

About (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride

(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride (PubChem CID 146540413) has the molecular formula C42H44Cl2N8O17 and a molecular weight of 1003.76 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride
• PubChem CID: 146540413
• Molecular Formula: C42H44Cl2N8O17
• Molecular Weight: 1003.76 g/mol
• Exact Mass: 1002.22
• IUPAC Name: (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride
• SMILES: Cl.Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C42H42N8O17.2ClH/c43-41(44)47-23-5-1-21(2-6-23)39(61)66-25-9-11-27(35(55)49-29(37(57)58)19-33(51)52)31(17-25)64-15-13-63-14-16-65-32-18-26(67-40(62)22-3-7-24(8-4-22)48-42(45)46)10-12-28(32)36(56)50-30(38(59)60)20-34(53)54;;/h1-12,17-18,29-30H,13-16,19-20H2,(H,49,55)(H,50,56)(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H4,43,44,47)(H4,45,46,48);2*1H/t29-,30-;;/m1../s1
• InChIKey: PNOKOEMKWBKHDL-SEILFYAJSA-N
• XLogP: 1.57
• TPSA: 416.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.76
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride?

The IUPAC name of (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride (CID 146540413) is (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride.

What is the SMILES notation for (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride?

The canonical SMILES for (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1.

What is the InChIKey of (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride?

The InChIKey is PNOKOEMKWBKHDL-SEILFYAJSA-N. The full InChI is InChI=1S/C42H42N8O17.2ClH/c43-41(44)47-23-5-1-21(2-6-23)39(61)66-25-9-11-27(35(55)49-29(37(57)58)19-33(51)52)31(17-25)64-15-13-63-14-16-65-32-18-26(67-40(62)22-3-7-24(8-4-22)48-42(45)46)10-12-28(32)36(56)50-30(38(59)60)20-34(53)54;;/h1-12,17-18,29-30H,13-16,19-20H2,(H,49,55)(H,50,56)(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H4,43,44,47)(H4,45,46,48);2*1H/t29-,30-;;/m1../s1.

What are the key properties of (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride?

(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride has a molecular weight of 1003.76 g/mol, XLogP of 1.57, 24 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride is sourced from PubChem (CID 146540413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).