5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid

C39H70N6O12S2 — CID 167214566

IUPAC5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid
SMILESCCSCC(=O)NCCN(CCNC(=O)CSCC)C(=O)CCC(=O)NCC(C)CCOCCOCCC(=O)NCCCC[C@H](NC(=O)C(C)(C)CCC(=O)O)C(=O)O
InChIInChI=1S/C39H70N6O12S2/c1-6-58-27-33(48)41-18-20-45(21-19-42-34(49)28-59-7-2)35(50)12-11-31(46)43-26-29(3)14-22-56-24-25-57-23-15-32(47)40-17-9-8-10-30(37(53)54)44-38(55)39(4,5)16-13-36(51)52/h29-30H,6-28H2,1-5H3,(H,40,47)(H,41,48)(H,42,49)(H,43,46)(H,44,55)(H,51,52)(H,53,54)/t29?,30-/m0/s1
InChIKeyHFCNDBOIHMYOOD-ZSXSBBPPSA-N
MW879.15 g/mol
LogP1.65
Rot. Bonds37

About 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid

5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid (PubChem CID 167214566) has the molecular formula C39H70N6O12S2 and a molecular weight of 879.15 g/mol. Its IUPAC name is 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid
PubChem CID167214566
Molecular FormulaC39H70N6O12S2
Molecular Weight879.15 g/mol
Exact Mass878.45
IUPAC Name5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid
SMILESCCSCC(=O)NCCN(CCNC(=O)CSCC)C(=O)CCC(=O)NCC(C)CCOCCOCCC(=O)NCCCC[C@H](NC(=O)C(C)(C)CCC(=O)O)C(=O)O
InChIInChI=1S/C39H70N6O12S2/c1-6-58-27-33(48)41-18-20-45(21-19-42-34(49)28-59-7-2)35(50)12-11-31(46)43-26-29(3)14-22-56-24-25-57-23-15-32(47)40-17-9-8-10-30(37(53)54)44-38(55)39(4,5)16-13-36(51)52/h29-30H,6-28H2,1-5H3,(H,40,47)(H,41,48)(H,42,49)(H,43,46)(H,44,55)(H,51,52)(H,53,54)/t29?,30-/m0/s1
InChIKeyHFCNDBOIHMYOOD-ZSXSBBPPSA-N
XLogP1.65
TPSA258.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.15
LogP ≤ 51.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid
CID 171467647
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane
CID 158439737
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
18-[[4-[2-[2-[3-[2-[2-[3-[[6-(tert-butylamino)-5-(methylsulfanylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129308833
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 145385664
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 135254346
(2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 139318622

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid (CID 167214566) is 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid is CCSCC(=O)NCCN(CCNC(=O)CSCC)C(=O)CCC(=O)NCC(C)CCOCCOCCC(=O)NCCCC[C@H](NC(=O)C(C)(C)CCC(=O)O)C(=O)O.
What is the InChIKey of 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid?
The InChIKey is HFCNDBOIHMYOOD-ZSXSBBPPSA-N. The full InChI is InChI=1S/C39H70N6O12S2/c1-6-58-27-33(48)41-18-20-45(21-19-42-34(49)28-59-7-2)35(50)12-11-31(46)43-26-29(3)14-22-56-24-25-57-23-15-32(47)40-17-9-8-10-30(37(53)54)44-38(55)39(4,5)16-13-36(51)52/h29-30H,6-28H2,1-5H3,(H,40,47)(H,41,48)(H,42,49)(H,43,46)(H,44,55)(H,51,52)(H,53,54)/t29?,30-/m0/s1.
What are the key properties of 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid?
5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid has a molecular weight of 879.15 g/mol, XLogP of 1.65, 37 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 167214566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).