(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid

C42H42N8O17 — CID 146540325

About (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (PubChem CID 146540325) has the molecular formula C42H42N8O17 and a molecular weight of 930.84 g/mol. Its IUPAC name is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• PubChem CID: 146540325
• Molecular Formula: C42H42N8O17
• Molecular Weight: 930.84 g/mol
• Exact Mass: 930.27
• IUPAC Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c3)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C42H42N8O17/c43-41(44)47-25-5-1-21(2-6-25)39(61)66-29-15-23(35(55)49-31(37(57)58)19-33(51)52)13-27(17-29)64-11-9-63-10-12-65-28-14-24(36(56)50-32(38(59)60)20-34(53)54)16-30(18-28)67-40(62)22-3-7-26(8-4-22)48-42(45)46/h1-8,13-18,31-32H,9-12,19-20H2,(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)/t31-,32-/m1/s1
• InChIKey: IQJYWUIIYRMNEE-ROJLCIKYSA-N
• XLogP: 0.72
• TPSA: 416.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.84
LogP ≤ 5	0.72
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-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (CID 146540325) is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c3)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1.

What is the InChIKey of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

The InChIKey is IQJYWUIIYRMNEE-ROJLCIKYSA-N. The full InChI is InChI=1S/C42H42N8O17/c43-41(44)47-25-5-1-21(2-6-25)39(61)66-29-15-23(35(55)49-31(37(57)58)19-33(51)52)13-27(17-29)64-11-9-63-10-12-65-28-14-24(36(56)50-32(38(59)60)20-34(53)54)16-30(18-28)67-40(62)22-3-7-26(8-4-22)48-42(45)46/h1-8,13-18,31-32H,9-12,19-20H2,(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)/t31-,32-/m1/s1.

What are the key properties of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid has a molecular weight of 930.84 g/mol, XLogP of 0.72, 24 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 146540325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).