S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate

C21H35N3O2S2 — CID 122664152

IUPACS-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate
SMILESCCCCC[C@H](N)C(=O)SCc1ccccc1CSC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C21H35N3O2S2/c1-2-3-4-11-18(23)20(25)27-14-16-9-5-6-10-17(16)15-28-21(26)19(24)12-7-8-13-22/h5-6,9-10,18-19H,2-4,7-8,11-15,22-24H2,1H3/t18-,19-/m0/s1
InChIKeyDUBPNZYJYIMESS-OALUTQOASA-N
MW425.66 g/mol
LogP3.57
Rot. Bonds14

About S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate

S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate (PubChem CID 122664152) has the molecular formula C21H35N3O2S2 and a molecular weight of 425.66 g/mol. Its IUPAC name is S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate.

Molecular Properties

Compound NameS-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate
PubChem CID122664152
Molecular FormulaC21H35N3O2S2
Molecular Weight425.66 g/mol
Exact Mass425.22
IUPAC NameS-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate
SMILESCCCCC[C@H](N)C(=O)SCc1ccccc1CSC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C21H35N3O2S2/c1-2-3-4-11-18(23)20(25)27-14-16-9-5-6-10-17(16)15-28-21(26)19(24)12-7-8-13-22/h5-6,9-10,18-19H,2-4,7-8,11-15,22-24H2,1H3/t18-,19-/m0/s1
InChIKeyDUBPNZYJYIMESS-OALUTQOASA-N
XLogP3.57
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-1-[2-(2-aminopropyl)phenyl]hexan-1-one
CID 175054462
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
S-methyl (2S)-2,6-diaminohexanethioate
CID 139683383
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
(5R)-1,5-diamino-7-methyltridecan-6-one
CID 129100220
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
5-(2-pentylphenyl)pentan-1-amine
CID 54207535

Frequently Asked Questions

What is the IUPAC name of S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate?
The IUPAC name of S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate (CID 122664152) is S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate.
What is the SMILES notation for S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate?
The canonical SMILES for S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate is CCCCC[C@H](N)C(=O)SCc1ccccc1CSC(=O)[C@@H](N)CCCCN.
What is the InChIKey of S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate?
The InChIKey is DUBPNZYJYIMESS-OALUTQOASA-N. The full InChI is InChI=1S/C21H35N3O2S2/c1-2-3-4-11-18(23)20(25)27-14-16-9-5-6-10-17(16)15-28-21(26)19(24)12-7-8-13-22/h5-6,9-10,18-19H,2-4,7-8,11-15,22-24H2,1H3/t18-,19-/m0/s1.
What are the key properties of S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate?
S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate has a molecular weight of 425.66 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[(2S)-2,6-diaminohexanoyl]sulfanylmethyl]phenyl]methyl] (2S)-2-aminoheptanethioate is sourced from PubChem (CID 122664152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).