N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide

C22H42N4O2S2 — CID 123441584

IUPACN-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide
SMILESC=C(CSCCC(=O)NCCCCCN)C(=C)CSCCC(=O)NCCCCCN
InChIInChI=1S/C22H42N4O2S2/c1-19(17-29-15-9-21(27)25-13-7-3-5-11-23)20(2)18-30-16-10-22(28)26-14-8-4-6-12-24/h1-18,23-24H2,(H,25,27)(H,26,28)
InChIKeyDPYFECXKDFIXLY-UHFFFAOYSA-N
MW458.74 g/mol
LogP2.84
Rot. Bonds21

About N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide

N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide (PubChem CID 123441584) has the molecular formula C22H42N4O2S2 and a molecular weight of 458.74 g/mol. Its IUPAC name is N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide
PubChem CID123441584
Molecular FormulaC22H42N4O2S2
Molecular Weight458.74 g/mol
Exact Mass458.27
IUPAC NameN-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide
SMILESC=C(CSCCC(=O)NCCCCCN)C(=C)CSCCC(=O)NCCCCCN
InChIInChI=1S/C22H42N4O2S2/c1-19(17-29-15-9-21(27)25-13-7-3-5-11-23)20(2)18-30-16-10-22(28)26-14-8-4-6-12-24/h1-18,23-24H2,(H,25,27)(H,26,28)
InChIKeyDPYFECXKDFIXLY-UHFFFAOYSA-N
XLogP2.84
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 56980494
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CID 58602052
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CID 86136288
13-amino-N-(6-aminohexyl)-6-oxotridecanamide
CID 157314658
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
6-amino-N-(5-amino-5-oxopentyl)hexanamide
CID 106235898
N-(6-aminohexyl)-2-(disulfanyl)acetamide
CID 129106459
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
N'-(6-aminohexyl)-N-methylbutanediamide
CID 155220266
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
CID 119320170
N-(9-aminononyl)nonanamide
CID 154091260

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide?
The IUPAC name of N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide (CID 123441584) is N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide?
The canonical SMILES for N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide is C=C(CSCCC(=O)NCCCCCN)C(=C)CSCCC(=O)NCCCCCN.
What is the InChIKey of N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide?
The InChIKey is DPYFECXKDFIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2S2/c1-19(17-29-15-9-21(27)25-13-7-3-5-11-23)20(2)18-30-16-10-22(28)26-14-8-4-6-12-24/h1-18,23-24H2,(H,25,27)(H,26,28).
What are the key properties of N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide?
N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide has a molecular weight of 458.74 g/mol, XLogP of 2.84, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-3-[3-[[3-(5-aminopentylamino)-3-oxopropyl]sulfanylmethyl]-2-methylidenebut-3-enyl]sulfanylpropanamide is sourced from PubChem (CID 123441584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).