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

C48H54N8O20 — CID 146540422

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

(2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (PubChem CID 146540422) has the molecular formula C48H54N8O20 and a molecular weight of 1063.00 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• PubChem CID: 146540422
• Molecular Formula: C48H54N8O20
• Molecular Weight: 1063.00 g/mol
• Exact Mass: 1062.35
• IUPAC Name: (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOCCOCCOCCOc3cc(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/C48H54N8O20/c49-47(50)53-31-5-1-27(2-6-31)45(67)75-35-21-29(41(61)55-37(43(63)64)25-39(57)58)19-33(23-35)73-17-15-71-13-11-69-9-10-70-12-14-72-16-18-74-34-20-30(42(62)56-38(44(65)66)26-40(59)60)22-36(24-34)76-46(68)28-3-7-32(8-4-28)54-48(51)52/h1-8,19-24,37-38H,9-18,25-26H2,(H,55,61)(H,56,62)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H4,49,50,53)(H4,51,52,54)/t37-,38-/m0/s1
• InChIKey: QJTCCLHLUZUIGB-UWXQCODUSA-N
• XLogP: 0.77
• TPSA: 444.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.00
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid (CID 146540422) is (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOCCOCCOCCOCCOc3cc(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 (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid?

The InChIKey is QJTCCLHLUZUIGB-UWXQCODUSA-N. The full InChI is InChI=1S/C48H54N8O20/c49-47(50)53-31-5-1-27(2-6-31)45(67)75-35-21-29(41(61)55-37(43(63)64)25-39(57)58)19-33(23-35)73-17-15-71-13-11-69-9-10-70-12-14-72-16-18-74-34-20-30(42(62)56-38(44(65)66)26-40(59)60)22-36(24-34)76-46(68)28-3-7-32(8-4-28)54-48(51)52/h1-8,19-24,37-38H,9-18,25-26H2,(H,55,61)(H,56,62)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H4,49,50,53)(H4,51,52,54)/t37-,38-/m0/s1.

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

(2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid has a molecular weight of 1063.00 g/mol, XLogP of 0.77, 33 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 146540422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).