N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide

C33H48N14O5S2 — CID 56833501

IUPACN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESNC(N)=NCCOc1cccc(-c2ccc(CNC(=O)CCSSc3ccccn3)c(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C33H48N14O5S2/c34-30(35)43-11-15-49-24-5-3-4-22(28(24)51-17-13-45-32(38)39)23-8-7-21(20-47-25(48)9-19-53-54-26-6-1-2-10-42-26)27(50-16-12-44-31(36)37)29(23)52-18-14-46-33(40)41/h1-8,10H,9,11-20H2,(H,47,48)(H4,34,35,43)(H4,36,37,44)(H4,38,39,45)(H4,40,41,46)
InChIKeyOUPXCCJBCSBFLZ-UHFFFAOYSA-N
MW784.97 g/mol
LogP-0.20
Rot. Bonds24

About N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 56833501) has the molecular formula C33H48N14O5S2 and a molecular weight of 784.97 g/mol. Its IUPAC name is N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID56833501
Molecular FormulaC33H48N14O5S2
Molecular Weight784.97 g/mol
Exact Mass784.34
IUPAC NameN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESNC(N)=NCCOc1cccc(-c2ccc(CNC(=O)CCSSc3ccccn3)c(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C33H48N14O5S2/c34-30(35)43-11-15-49-24-5-3-4-22(28(24)51-17-13-45-32(38)39)23-8-7-21(20-47-25(48)9-19-53-54-26-6-1-2-10-42-26)27(50-16-12-44-31(36)37)29(23)52-18-14-46-33(40)41/h1-8,10H,9,11-20H2,(H,47,48)(H4,34,35,43)(H4,36,37,44)(H4,38,39,45)(H4,40,41,46)
InChIKeyOUPXCCJBCSBFLZ-UHFFFAOYSA-N
XLogP-0.20
TPSA336.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 5-0.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 25212100
N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide
CID 130260821
4-[[2-(2-aminoethoxy)-4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 170408157
N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide
CID 158257855
[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium
CID 143769383
N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide
CID 89035859
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 56833501) is N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide is NC(N)=NCCOc1cccc(-c2ccc(CNC(=O)CCSSc3ccccn3)c(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N.
What is the InChIKey of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is OUPXCCJBCSBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N14O5S2/c34-30(35)43-11-15-49-24-5-3-4-22(28(24)51-17-13-45-32(38)39)23-8-7-21(20-47-25(48)9-19-53-54-26-6-1-2-10-42-26)27(50-16-12-44-31(36)37)29(23)52-18-14-46-33(40)41/h1-8,10H,9,11-20H2,(H,47,48)(H4,34,35,43)(H4,36,37,44)(H4,38,39,45)(H4,40,41,46).
What are the key properties of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 784.97 g/mol, XLogP of -0.20, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 56833501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).