1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide

C59H119N9O5S — CID 10772842

IUPAC1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCSCC(CC(CC(CCC(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C59H119N9O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46-68(47-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(70)37-48-74-51-54(59(73)67-45-41-63)50-53(58(72)66-44-40-62)49-52(57(71)65-43-39-61)35-36-55(69)64-42-38-60/h52-54H,3-51,60-63H2,1-2H3,(H,64,69)(H,65,71)(H,66,72)(H,67,73)
InChIKeyTYFBGTSDUWZTSP-UHFFFAOYSA-N
MW1066.73 g/mol
LogP10.17
Rot. Bonds57

About 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide

1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide (PubChem CID 10772842) has the molecular formula C59H119N9O5S and a molecular weight of 1066.73 g/mol. Its IUPAC name is 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide
PubChem CID10772842
Molecular FormulaC59H119N9O5S
Molecular Weight1066.73 g/mol
Exact Mass1065.91
IUPAC Name1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCSCC(CC(CC(CCC(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C59H119N9O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46-68(47-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(70)37-48-74-51-54(59(73)67-45-41-63)50-53(58(72)66-44-40-62)49-52(57(71)65-43-39-61)35-36-55(69)64-42-38-60/h52-54H,3-51,60-63H2,1-2H3,(H,64,69)(H,65,71)(H,66,72)(H,67,73)
InChIKeyTYFBGTSDUWZTSP-UHFFFAOYSA-N
XLogP10.17
TPSA240.79 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.73
LogP ≤ 510.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate
CID 10582365
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333
N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
CID 13255836
N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N-(2-aminoethyl)nonanamide
CID 13028008
3-propylsulfanyl-N,N-di(tetradecyl)propanamide
CID 170052716
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N,N'-bis(2-aminoethyl)-10,11-dioctylicosanediamide
CID 58975602
N,N'-bis(2-aminoethyl)-7,8-didecyltetradecanediamide
CID 89347828
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)
CID 10725106

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide?
The IUPAC name of 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide (CID 10772842) is 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide.
What is the SMILES notation for 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide?
The canonical SMILES for 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCSCC(CC(CC(CCC(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN.
What is the InChIKey of 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide?
The InChIKey is TYFBGTSDUWZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H119N9O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46-68(47-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)56(70)37-48-74-51-54(59(73)67-45-41-63)50-53(58(72)66-44-40-62)49-52(57(71)65-43-39-61)35-36-55(69)64-42-38-60/h52-54H,3-51,60-63H2,1-2H3,(H,64,69)(H,65,71)(H,66,72)(H,67,73).
What are the key properties of 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide?
1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide has a molecular weight of 1066.73 g/mol, XLogP of 10.17, 57 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N,7-N-tetrakis(2-aminoethyl)-8-[3-(dioctadecylamino)-3-oxopropyl]sulfanyloctane-1,3,5,7-tetracarboxamide is sourced from PubChem (CID 10772842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).