N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide

C28H45N13O5S — CID 89035859

IUPACN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide
SMILESNC(N)=NCCOc1cccc(-c2cc(CNC(=O)CCS)cc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C28H45N13O5S/c29-25(30)37-5-9-43-20-3-1-2-18(23(20)45-11-7-39-27(33)34)19-14-17(16-41-22(42)4-13-47)15-21(44-10-6-38-26(31)32)24(19)46-12-8-40-28(35)36/h1-3,14-15,47H,4-13,16H2,(H,41,42)(H4,29,30,37)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)
InChIKeyUIDCAJPASZUFLP-UHFFFAOYSA-N
MW675.82 g/mol
LogP-2.10
Rot. Bonds21

About N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide

N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide (PubChem CID 89035859) has the molecular formula C28H45N13O5S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide
PubChem CID89035859
Molecular FormulaC28H45N13O5S
Molecular Weight675.82 g/mol
Exact Mass675.34
IUPAC NameN-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide
SMILESNC(N)=NCCOc1cccc(-c2cc(CNC(=O)CCS)cc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C28H45N13O5S/c29-25(30)37-5-9-43-20-3-1-2-18(23(20)45-11-7-39-27(33)34)19-14-17(16-41-22(42)4-13-47)15-21(44-10-6-38-26(31)32)24(19)46-12-8-40-28(35)36/h1-3,14-15,47H,4-13,16H2,(H,41,42)(H4,29,30,37)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)
InChIKeyUIDCAJPASZUFLP-UHFFFAOYSA-N
XLogP-2.10
TPSA323.62 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 5-2.10
H-Bond Donors ≤ 510
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-[2,3-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]-3-(pyridin-2-yldisulfanyl)propanamide
CID 56833501
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-[[4-[8-(diaminomethylideneamino)octoxy]-3-methoxyphenyl]methyl]nonanamide
CID 171348881
2-(3-naphthalen-1-yloxypropyl)guanidine
CID 95456191
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
2-(8-naphthalen-1-yloxyoctyl)guanidine
CID 70387704
naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
CID 59860600
2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine
CID 11531116

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide (CID 89035859) is N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide is NC(N)=NCCOc1cccc(-c2cc(CNC(=O)CCS)cc(OCCN=C(N)N)c2OCCN=C(N)N)c1OCCN=C(N)N.
What is the InChIKey of N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide?
The InChIKey is UIDCAJPASZUFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N13O5S/c29-25(30)37-5-9-43-20-3-1-2-18(23(20)45-11-7-39-27(33)34)19-14-17(16-41-22(42)4-13-47)15-21(44-10-6-38-26(31)32)24(19)46-12-8-40-28(35)36/h1-3,14-15,47H,4-13,16H2,(H,41,42)(H4,29,30,37)(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]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide?
N-[[3-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide has a molecular weight of 675.82 g/mol, XLogP of -2.10, 21 rotatable bonds, 10 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]-4,5-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 89035859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).