3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide

C33H60N4O13S2 — CID 59137646

IUPAC3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide
SMILESCC(=O)CCCOCCOCCOCCOCCC(=O)NC(CCCCN)C(=O)NCCOCCOCCOCCOCCC(=O)C1(C(N)=O)SS1
InChIInChI=1S/C33H60N4O13S2/c1-27(38)5-4-11-43-15-19-47-23-24-49-21-17-45-13-8-30(40)37-28(6-2-3-9-34)31(41)36-10-14-46-18-22-50-26-25-48-20-16-44-12-7-29(39)33(32(35)42)51-52-33/h28H,2-26,34H2,1H3,(H2,35,42)(H,36,41)(H,37,40)
InChIKeyOCWAYOMEOPSFNK-UHFFFAOYSA-N
MW784.99 g/mol
LogP0.14
Rot. Bonds39

About 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide

3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide (PubChem CID 59137646) has the molecular formula C33H60N4O13S2 and a molecular weight of 784.99 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide
PubChem CID59137646
Molecular FormulaC33H60N4O13S2
Molecular Weight784.99 g/mol
Exact Mass784.36
IUPAC Name3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide
SMILESCC(=O)CCCOCCOCCOCCOCCC(=O)NC(CCCCN)C(=O)NCCOCCOCCOCCOCCC(=O)C1(C(N)=O)SS1
InChIInChI=1S/C33H60N4O13S2/c1-27(38)5-4-11-43-15-19-47-23-24-49-21-17-45-13-8-30(40)37-28(6-2-3-9-34)31(41)36-10-14-46-18-22-50-26-25-48-20-16-44-12-7-29(39)33(32(35)42)51-52-33/h28H,2-26,34H2,1H3,(H2,35,42)(H,36,41)(H,37,40)
InChIKeyOCWAYOMEOPSFNK-UHFFFAOYSA-N
XLogP0.14
TPSA235.29 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide with MolForge

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Related Compounds

6-amino-2-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 176691700
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
CID 161132989
N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 58858895
(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
CID 175632355
(2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
CID 170747971
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 175631629
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide?
The IUPAC name of 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide (CID 59137646) is 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide.
What is the SMILES notation for 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide?
The canonical SMILES for 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide is CC(=O)CCCOCCOCCOCCOCCC(=O)NC(CCCCN)C(=O)NCCOCCOCCOCCOCCC(=O)C1(C(N)=O)SS1.
What is the InChIKey of 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide?
The InChIKey is OCWAYOMEOPSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N4O13S2/c1-27(38)5-4-11-43-15-19-47-23-24-49-21-17-45-13-8-30(40)37-28(6-2-3-9-34)31(41)36-10-14-46-18-22-50-26-25-48-20-16-44-12-7-29(39)33(32(35)42)51-52-33/h28H,2-26,34H2,1H3,(H2,35,42)(H,36,41)(H,37,40).
What are the key properties of 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide?
3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide has a molecular weight of 784.99 g/mol, XLogP of 0.14, 39 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-[2-[2-[[6-amino-2-[3-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]dithiirane-3-carboxamide is sourced from PubChem (CID 59137646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).