N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide

C15H34N6O2S — CID 88877300

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide
SMILESNCCCNCCCC(NCCCN)C(=O)NCCSCC(N)=O
InChIInChI=1S/C15H34N6O2S/c16-5-2-8-19-7-1-4-13(20-9-3-6-17)15(23)21-10-11-24-12-14(18)22/h13,19-20H,1-12,16-17H2,(H2,18,22)(H,21,23)
InChIKeyAMKDRRXWLFOTJS-UHFFFAOYSA-N
MW362.54 g/mol
LogP-1.65
Rot. Bonds17

About N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide

N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide (PubChem CID 88877300) has the molecular formula C15H34N6O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide
PubChem CID88877300
Molecular FormulaC15H34N6O2S
Molecular Weight362.54 g/mol
Exact Mass362.25
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide
SMILESNCCCNCCCC(NCCCN)C(=O)NCCSCC(N)=O
InChIInChI=1S/C15H34N6O2S/c16-5-2-8-19-7-1-4-13(20-9-3-6-17)15(23)21-10-11-24-12-14(18)22/h13,19-20H,1-12,16-17H2,(H2,18,22)(H,21,23)
InChIKeyAMKDRRXWLFOTJS-UHFFFAOYSA-N
XLogP-1.65
TPSA148.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(3-aminopropylamino)-N-(2-ethylsulfanylethyl)pentanamide
CID 88877319
1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione
CID 169489086
2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide
CID 118721820
5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
CID 90939214
3-amino-2-(deuterioamino)-N-ethylpropanamide;2-(3-aminopropylamino)-4-(butylamino)-N-ethylbutanamide
CID 159694374
3-aminopropyl N-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamate
CID 89258604
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
5-amino-2-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-methylpropanamide
CID 154594320
3-aminopropyl-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamic acid
CID 89258603
N-[4-(3-aminopropylamino)butyl]-2,2-dihydroxyacetamide;trihydrochloride
CID 135056308
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylpropanamide
CID 154982765

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide (CID 88877300) is N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide is NCCCNCCCC(NCCCN)C(=O)NCCSCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide?
The InChIKey is AMKDRRXWLFOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N6O2S/c16-5-2-8-19-7-1-4-13(20-9-3-6-17)15(23)21-10-11-24-12-14(18)22/h13,19-20H,1-12,16-17H2,(H2,18,22)(H,21,23).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide?
N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide has a molecular weight of 362.54 g/mol, XLogP of -1.65, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide is sourced from PubChem (CID 88877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).