1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate

C28H38N8O8 — CID 20641888

IUPAC1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate
SMILESCC(COCCOCC(C)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C28H38N8O8/c1-17(43-23(37)13-33-25(39)19-3-7-21(8-4-19)35-27(29)30)15-41-11-12-42-16-18(2)44-24(38)14-34-26(40)20-5-9-22(10-6-20)36-28(31)32/h3-10,17-18H,11-16H2,1-2H3,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)
InChIKeyTWQYTMDAKGDAMP-UHFFFAOYSA-N
MW614.66 g/mol
LogP-0.45
Rot. Bonds17

About 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate

1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate (PubChem CID 20641888) has the molecular formula C28H38N8O8 and a molecular weight of 614.66 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate.

Molecular Properties

Compound Name1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate
PubChem CID20641888
Molecular FormulaC28H38N8O8
Molecular Weight614.66 g/mol
Exact Mass614.28
IUPAC Name1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate
SMILESCC(COCCOCC(C)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C28H38N8O8/c1-17(43-23(37)13-33-25(39)19-3-7-21(8-4-19)35-27(29)30)15-41-11-12-42-16-18(2)44-24(38)14-34-26(40)20-5-9-22(10-6-20)36-28(31)32/h3-10,17-18H,11-16H2,1-2H3,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)
InChIKeyTWQYTMDAKGDAMP-UHFFFAOYSA-N
XLogP-0.45
TPSA258.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
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'}

Analyze 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20641918
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877831
4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 20641933
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(propan-2-ylideneamino)benzamide
CID 118012728
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833356
[(2S)-butan-2-yl] 2-[[6-(acetyloxymethyl)pyridine-3-carbonyl]amino]acetate
CID 139614903
methyl 2-[(4-propan-2-ylbenzoyl)amino]acetate
CID 43404732
4-(diaminomethylideneamino)benzamide
CID 12818149
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833353
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 46789755

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate?
The IUPAC name of 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate (CID 20641888) is 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate.
What is the SMILES notation for 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate?
The canonical SMILES for 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate is CC(COCCOCC(C)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1)OC(=O)CNC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate?
The InChIKey is TWQYTMDAKGDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O8/c1-17(43-23(37)13-33-25(39)19-3-7-21(8-4-19)35-27(29)30)15-41-11-12-42-16-18(2)44-24(38)14-34-26(40)20-5-9-22(10-6-20)36-28(31)32/h3-10,17-18H,11-16H2,1-2H3,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36).
What are the key properties of 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate?
1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate has a molecular weight of 614.66 g/mol, XLogP of -0.45, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate is sourced from PubChem (CID 20641888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).