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

C44H46N8O18 — CID 146540344

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

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (PubChem CID 146540344) has the molecular formula C44H46N8O18 and a molecular weight of 974.89 g/mol. Its IUPAC name is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• PubChem CID: 146540344
• Molecular Formula: C44H46N8O18
• Molecular Weight: 974.89 g/mol
• Exact Mass: 974.29
• IUPAC Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOCCOc3cc(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/C44H46N8O18/c45-43(46)49-27-5-1-23(2-6-27)41(63)69-31-17-25(37(57)51-33(39(59)60)21-35(53)54)15-29(19-31)67-13-11-65-9-10-66-12-14-68-30-16-26(38(58)52-34(40(61)62)22-36(55)56)18-32(20-30)70-42(64)24-3-7-28(8-4-24)50-44(47)48/h1-8,15-20,33-34H,9-14,21-22H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)(H,59,60)(H,61,62)(H4,45,46,49)(H4,47,48,50)/t33-,34-/m1/s1
• InChIKey: INJFWDUCMLHTAM-KKLWWLSJSA-N
• XLogP: 0.74
• TPSA: 425.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.89
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (CID 146540344) is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

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

The canonical SMILES for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOCCOc3cc(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-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

The InChIKey is INJFWDUCMLHTAM-KKLWWLSJSA-N. The full InChI is InChI=1S/C44H46N8O18/c45-43(46)49-27-5-1-23(2-6-27)41(63)69-31-17-25(37(57)51-33(39(59)60)21-35(53)54)15-29(19-31)67-13-11-65-9-10-66-12-14-68-30-16-26(38(58)52-34(40(61)62)22-36(55)56)18-32(20-30)70-42(64)24-3-7-28(8-4-24)50-44(47)48/h1-8,15-20,33-34H,9-14,21-22H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)(H,59,60)(H,61,62)(H4,45,46,49)(H4,47,48,50)/t33-,34-/m1/s1.

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

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid has a molecular weight of 974.89 g/mol, XLogP of 0.74, 27 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 146540344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).