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

C30H41N11O4S2 — CID 25212100

IUPACN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESNC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)
InChIKeyHSTSASRATAEUNF-UHFFFAOYSA-N
MW683.86 g/mol
LogP1.15
Rot. Bonds20

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

N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 25212100) has the molecular formula C30H41N11O4S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID25212100
Molecular FormulaC30H41N11O4S2
Molecular Weight683.86 g/mol
Exact Mass683.28
IUPAC NameN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESNC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)
InChIKeyHSTSASRATAEUNF-UHFFFAOYSA-N
XLogP1.15
TPSA262.88 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

[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-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 56833501
N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide
CID 89035859
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
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
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
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 25212100) is N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide is NC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1OCCN=C(N)N.
What is the InChIKey of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is HSTSASRATAEUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40).
What are the key properties of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 683.86 g/mol, XLogP of 1.15, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 25212100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).