2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide

C17H36N6O2S — CID 122498401

IUPAC2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide
SMILESCCCCCNC(=O)CSCCNC(=O)C(N)CCCN/C(=N/C)NC
InChIInChI=1S/C17H36N6O2S/c1-4-5-6-9-21-15(24)13-26-12-11-22-16(25)14(18)8-7-10-23-17(19-2)20-3/h14H,4-13,18H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
InChIKeyBIWNQEPSBSYVSP-UHFFFAOYSA-N
MW388.58 g/mol
LogP0.04
Rot. Bonds14

About 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide

2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide (PubChem CID 122498401) has the molecular formula C17H36N6O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide.

Molecular Properties

Compound Name2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide
PubChem CID122498401
Molecular FormulaC17H36N6O2S
Molecular Weight388.58 g/mol
Exact Mass388.26
IUPAC Name2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide
SMILESCCCCCNC(=O)CSCCNC(=O)C(N)CCCN/C(=N/C)NC
InChIInChI=1S/C17H36N6O2S/c1-4-5-6-9-21-15(24)13-26-12-11-22-16(25)14(18)8-7-10-23-17(19-2)20-3/h14H,4-13,18H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
InChIKeyBIWNQEPSBSYVSP-UHFFFAOYSA-N
XLogP0.04
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide
CID 170277177
2-amino-N-hexylhexanamide
CID 60852762
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
methyl 2-[2-(2-aminopentanoylamino)ethylsulfanyl]acetate
CID 119320164
N-butyl-2-octylsulfanylacetamide
CID 4583267
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
2-amino-N-(2-prop-2-ynylsulfanylethyl)hexanamide
CID 103950288
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
CID 58636345

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide?
The IUPAC name of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide (CID 122498401) is 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide.
What is the SMILES notation for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide?
The canonical SMILES for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide is CCCCCNC(=O)CSCCNC(=O)C(N)CCCN/C(=N/C)NC.
What is the InChIKey of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide?
The InChIKey is BIWNQEPSBSYVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N6O2S/c1-4-5-6-9-21-15(24)13-26-12-11-22-16(25)14(18)8-7-10-23-17(19-2)20-3/h14H,4-13,18H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23).
What are the key properties of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide?
2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide has a molecular weight of 388.58 g/mol, XLogP of 0.04, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide is sourced from PubChem (CID 122498401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).