2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide

C23H40N4O3S3 — CID 144795193

IUPAC2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide
SMILESCSC(N)(CCCCN)C(=O)NCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1
InChIInChI=1S/C23H40N4O3S3/c1-33-23(25,10-4-5-11-24)22(29)27-12-6-2-3-7-21(28)26-13-14-30-20-9-8-18(16-31)19(15-20)17-32/h8-9,15,31-32H,2-7,10-14,16-17,24-25H2,1H3,(H,26,28)(H,27,29)
InChIKeyKAXCROPOOXFRAD-UHFFFAOYSA-N
MW516.80 g/mol
LogP2.86
Rot. Bonds18

About 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide

2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide (PubChem CID 144795193) has the molecular formula C23H40N4O3S3 and a molecular weight of 516.80 g/mol. Its IUPAC name is 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide
PubChem CID144795193
Molecular FormulaC23H40N4O3S3
Molecular Weight516.80 g/mol
Exact Mass516.23
IUPAC Name2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide
SMILESCSC(N)(CCCCN)C(=O)NCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1
InChIInChI=1S/C23H40N4O3S3/c1-33-23(25,10-4-5-11-24)22(29)27-12-6-2-3-7-21(28)26-13-14-30-20-9-8-18(16-31)19(15-20)17-32/h8-9,15,31-32H,2-7,10-14,16-17,24-25H2,1H3,(H,26,28)(H,27,29)
InChIKeyKAXCROPOOXFRAD-UHFFFAOYSA-N
XLogP2.86
TPSA119.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide
CID 139514619
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
CID 119320552
4-amino-N-[2-(3-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119295708
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide?
The IUPAC name of 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide (CID 144795193) is 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide.
What is the SMILES notation for 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide?
The canonical SMILES for 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide is CSC(N)(CCCCN)C(=O)NCCCCCC(=O)NCCOc1ccc(CS)c(CS)c1.
What is the InChIKey of 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide?
The InChIKey is KAXCROPOOXFRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3S3/c1-33-23(25,10-4-5-11-24)22(29)27-12-6-2-3-7-21(28)26-13-14-30-20-9-8-18(16-31)19(15-20)17-32/h8-9,15,31-32H,2-7,10-14,16-17,24-25H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide?
2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide has a molecular weight of 516.80 g/mol, XLogP of 2.86, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[6-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethylamino]-6-oxohexyl]-2-methylsulfanylhexanamide is sourced from PubChem (CID 144795193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).