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

C46H50N8O17 — CID 146540385

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

(2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid (PubChem CID 146540385) has the molecular formula C46H50N8O17 and a molecular weight of 986.94 g/mol. Its IUPAC name is (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid
• PubChem CID: 146540385
• Molecular Formula: C46H50N8O17
• Molecular Weight: 986.94 g/mol
• Exact Mass: 986.33
• IUPAC Name: (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)c(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3CCC(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C46H50N8O17/c47-45(48)51-29-9-1-27(2-10-29)43(65)70-31-13-5-25(7-15-37(55)53-33(41(61)62)23-39(57)58)35(21-31)68-19-17-67-18-20-69-36-22-32(71-44(66)28-3-11-30(12-4-28)52-46(49)50)14-6-26(36)8-16-38(56)54-34(42(63)64)24-40(59)60/h1-6,9-14,21-22,33-34H,7-8,15-20,23-24H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,51)(H4,49,50,52)/t33-,34-/m1/s1
• InChIKey: LJXAGVZXDNZCJO-KKLWWLSJSA-N
• XLogP: 1.36
• TPSA: 416.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.94
LogP ≤ 5	1.36
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-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid?

The IUPAC name of (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid (CID 146540385) is (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid.

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

The canonical SMILES for (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)c(OCCOCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3CCC(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1.

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

The InChIKey is LJXAGVZXDNZCJO-KKLWWLSJSA-N. The full InChI is InChI=1S/C46H50N8O17/c47-45(48)51-29-9-1-27(2-10-29)43(65)70-31-13-5-25(7-15-37(55)53-33(41(61)62)23-39(57)58)35(21-31)68-19-17-67-18-20-69-36-22-32(71-44(66)28-3-11-30(12-4-28)52-46(49)50)14-6-26(36)8-16-38(56)54-34(42(63)64)24-40(59)60/h1-6,9-14,21-22,33-34H,7-8,15-20,23-24H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,51)(H4,49,50,52)/t33-,34-/m1/s1.

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

(2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid has a molecular weight of 986.94 g/mol, XLogP of 1.36, 28 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid is sourced from PubChem (CID 146540385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).