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

C40H40Cl2N8O16 — CID 146540431

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

(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride (PubChem CID 146540431) has the molecular formula C40H40Cl2N8O16 and a molecular weight of 959.71 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride
• PubChem CID: 146540431
• Molecular Formula: C40H40Cl2N8O16
• Molecular Weight: 959.71 g/mol
• Exact Mass: 958.19
• IUPAC Name: (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]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(OCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C40H38N8O16.2ClH/c41-39(42)45-21-5-1-19(2-6-21)37(59)63-23-9-11-25(33(53)47-27(35(55)56)17-31(49)50)29(15-23)61-13-14-62-30-16-24(64-38(60)20-3-7-22(8-4-20)46-40(43)44)10-12-26(30)34(54)48-28(36(57)58)18-32(51)52;;/h1-12,15-16,27-28H,13-14,17-18H2,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H4,41,42,45)(H4,43,44,46);2*1H/t27-,28-;;/m1../s1
• InChIKey: HZTXMVRWJMEEHK-CXOSUTOZSA-N
• XLogP: 1.55
• TPSA: 407.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.71
LogP ≤ 5	1.55
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride (CID 146540431) is (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride.

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

The canonical SMILES for (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]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(OCCOc3cc(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-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride?

The InChIKey is HZTXMVRWJMEEHK-CXOSUTOZSA-N. The full InChI is InChI=1S/C40H38N8O16.2ClH/c41-39(42)45-21-5-1-19(2-6-21)37(59)63-23-9-11-25(33(53)47-27(35(55)56)17-31(49)50)29(15-23)61-13-14-62-30-16-24(64-38(60)20-3-7-22(8-4-20)46-40(43)44)10-12-26(30)34(54)48-28(36(57)58)18-32(51)52;;/h1-12,15-16,27-28H,13-14,17-18H2,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H4,41,42,45)(H4,43,44,46);2*1H/t27-,28-;;/m1../s1.

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

(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride has a molecular weight of 959.71 g/mol, XLogP of 1.55, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride is sourced from PubChem (CID 146540431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).