N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide

C16H31N5O4S — CID 58991254

IUPACN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide
SMILESCC(=O)NCCNC(=O)CCN(CCS)CCC(=O)NCCNC(C)=O
InChIInChI=1S/C16H31N5O4S/c1-13(22)17-5-7-19-15(24)3-9-21(11-12-26)10-4-16(25)20-8-6-18-14(2)23/h26H,3-12H2,1-2H3,(H,17,22)(H,18,23)(H,19,24)(H,20,25)
InChIKeyJRCCWSAQOROFKG-UHFFFAOYSA-N
MW389.52 g/mol
LogP-1.50
Rot. Bonds14

About N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide

N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide (PubChem CID 58991254) has the molecular formula C16H31N5O4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide
PubChem CID58991254
Molecular FormulaC16H31N5O4S
Molecular Weight389.52 g/mol
Exact Mass389.21
IUPAC NameN-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide
SMILESCC(=O)NCCNC(=O)CCN(CCS)CCC(=O)NCCNC(C)=O
InChIInChI=1S/C16H31N5O4S/c1-13(22)17-5-7-19-15(24)3-9-21(11-12-26)10-4-16(25)20-8-6-18-14(2)23/h26H,3-12H2,1-2H3,(H,17,22)(H,18,23)(H,19,24)(H,20,25)
InChIKeyJRCCWSAQOROFKG-UHFFFAOYSA-N
XLogP-1.50
TPSA119.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-[bis[3-[2-[bis[3-(2-acetamidoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyldisulfanyl]ethyl]amino]propanoylamino]ethyl]amino]propanamide
CID 101243788
3-[butyl(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)propanamide
CID 58811044
N-[2-[bis(2-acetamidoethyl)amino]ethyl]acetamide
CID 14382083
N-(2-acetamidoethyl)-2-(dimethylamino)acetamide;ethane
CID 143571910
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
3-[3-oxobutyl(propyl)amino]-N-propylpropanamide
CID 118297775
2-(3-acetamidopropanoylamino)ethylcarbamic acid
CID 19805641
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine)
CID 159293879
CID 155068879
CID 155068879
N-(2-acetamidoethyl)-5-hydroxypentanamide
CID 79199978
2-[2-oxopropyl(2-sulfanylethyl)amino]-N-propylacetamide
CID 20768518
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide (CID 58991254) is N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide is CC(=O)NCCNC(=O)CCN(CCS)CCC(=O)NCCNC(C)=O.
What is the InChIKey of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide?
The InChIKey is JRCCWSAQOROFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4S/c1-13(22)17-5-7-19-15(24)3-9-21(11-12-26)10-4-16(25)20-8-6-18-14(2)23/h26H,3-12H2,1-2H3,(H,17,22)(H,18,23)(H,19,24)(H,20,25).
What are the key properties of N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide?
N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide has a molecular weight of 389.52 g/mol, XLogP of -1.50, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[[3-(2-acetamidoethylamino)-3-oxopropyl]-(2-sulfanylethyl)amino]propanamide is sourced from PubChem (CID 58991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).