[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate

C28H40N6O6S3 — CID 145164860

IUPAC[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate
SMILES[H]/N=C(/CCSCCC(N)SC(N)NC(=O)Cc1cccc(OCCO)c1)S/C(N)=N/C(=O)Cc1cccc(OCCO)c1
InChIInChI=1S/C28H40N6O6S3/c29-23(42-27(31)33-25(37)17-19-3-1-5-21(15-19)39-11-9-35)7-13-41-14-8-24(30)43-28(32)34-26(38)18-20-4-2-6-22(16-20)40-12-10-36/h1-6,15-16,23,27,30,35-36H,7-14,17-18,29,31H2,(H,33,37)(H2,32,34,38)/b30-24-
InChIKeySMXLWYXLESQZOB-KRUMMXJUSA-N
MW652.87 g/mol
LogP1.66
Rot. Bonds19

About [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate

[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate (PubChem CID 145164860) has the molecular formula C28H40N6O6S3 and a molecular weight of 652.87 g/mol. Its IUPAC name is [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate.

Molecular Properties

Compound Name[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate
PubChem CID145164860
Molecular FormulaC28H40N6O6S3
Molecular Weight652.87 g/mol
Exact Mass652.22
IUPAC Name[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate
SMILES[H]/N=C(/CCSCCC(N)SC(N)NC(=O)Cc1cccc(OCCO)c1)S/C(N)=N/C(=O)Cc1cccc(OCCO)c1
InChIInChI=1S/C28H40N6O6S3/c29-23(42-27(31)33-25(37)17-19-3-1-5-21(15-19)39-11-9-35)7-13-41-14-8-24(30)43-28(32)34-26(38)18-20-4-2-6-22(16-20)40-12-10-36/h1-6,15-16,23,27,30,35-36H,7-14,17-18,29,31H2,(H,33,37)(H2,32,34,38)/b30-24-
InChIKeySMXLWYXLESQZOB-KRUMMXJUSA-N
XLogP1.66
TPSA219.36 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 51.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
CID 144641135
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
4-[3-(hydroxymethyl)phenoxy]butanamide
CID 123197567
(4S)-4-amino-5-[3-[2-(methylamino)-2-oxoethyl]phenoxy]pentanamide
CID 155190029
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
N-(4-hydroxybutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 81049875
hydrazinyl 3-[3-(hydroxymethyl)phenoxy]propanoate
CID 66337477
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
4-(3-ethylphenoxy)butanimidamide
CID 24704166
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
3-[3-(2-aminopropyl)phenoxy]-N-propan-2-ylpropanamide
CID 62628251
2-[3-(hydroxymethyl)phenoxy]ethyl carbamate
CID 175060883

Frequently Asked Questions

What is the IUPAC name of [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate?
The IUPAC name of [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate (CID 145164860) is [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate.
What is the SMILES notation for [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate?
The canonical SMILES for [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate is [H]/N=C(/CCSCCC(N)SC(N)NC(=O)Cc1cccc(OCCO)c1)S/C(N)=N/C(=O)Cc1cccc(OCCO)c1.
What is the InChIKey of [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate?
The InChIKey is SMXLWYXLESQZOB-KRUMMXJUSA-N. The full InChI is InChI=1S/C28H40N6O6S3/c29-23(42-27(31)33-25(37)17-19-3-1-5-21(15-19)39-11-9-35)7-13-41-14-8-24(30)43-28(32)34-26(38)18-20-4-2-6-22(16-20)40-12-10-36/h1-6,15-16,23,27,30,35-36H,7-14,17-18,29,31H2,(H,33,37)(H2,32,34,38)/b30-24-.
What are the key properties of [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate?
[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate has a molecular weight of 652.87 g/mol, XLogP of 1.66, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate is sourced from PubChem (CID 145164860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).