4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

C28H43N11O7 — CID 170408157

IUPAC4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESNCCOc1c(CNC(=O)CCC(=O)O)ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C28H43N11O7/c29-8-12-44-23-17(16-39-21(40)6-7-22(41)42)4-5-19(25(23)46-15-11-38-28(34)35)18-2-1-3-20(43-13-9-36-26(30)31)24(18)45-14-10-37-27(32)33/h1-5H,6-16,29H2,(H,39,40)(H,41,42)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)
InChIKeySYRIIAYFHIEHIR-UHFFFAOYSA-N
MW645.72 g/mol
LogP-1.87
Rot. Bonds21

About 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 170408157) has the molecular formula C28H43N11O7 and a molecular weight of 645.72 g/mol. Its IUPAC name is 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID170408157
Molecular FormulaC28H43N11O7
Molecular Weight645.72 g/mol
Exact Mass645.33
IUPAC Name4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESNCCOc1c(CNC(=O)CCC(=O)O)ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C28H43N11O7/c29-8-12-44-23-17(16-39-21(40)6-7-22(41)42)4-5-19(25(23)46-15-11-38-28(34)35)18-2-1-3-20(43-13-9-36-26(30)31)24(18)45-14-10-37-27(32)33/h1-5H,6-16,29H2,(H,39,40)(H,41,42)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)
InChIKeySYRIIAYFHIEHIR-UHFFFAOYSA-N
XLogP-1.87
TPSA322.54 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 5-1.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 170408157) is 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is NCCOc1c(CNC(=O)CCC(=O)O)ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N.
What is the InChIKey of 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is SYRIIAYFHIEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N11O7/c29-8-12-44-23-17(16-39-21(40)6-7-22(41)42)4-5-19(25(23)46-15-11-38-28(34)35)18-2-1-3-20(43-13-9-36-26(30)31)24(18)45-14-10-37-27(32)33/h1-5H,6-16,29H2,(H,39,40)(H,41,42)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38).
What are the key properties of 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 645.72 g/mol, XLogP of -1.87, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170408157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).