6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid

C53H84N10O16S4 — CID 58992305

IUPAC6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
SMILESCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C53H84N10O16S4/c1-54-46(67)38-77-33-30-75-28-25-60-52(72)41(12-4-8-20-55-44(65)18-36-80-82-49-15-6-10-22-58-49)63-48(69)40-79-35-32-76-29-26-61-53(73)42(13-5-9-21-56-45(66)19-37-81-83-50-16-7-11-23-59-50)62-47(68)39-78-34-31-74-27-24-57-43(64)14-2-3-17-51(70)71/h6-7,10-11,15-16,22-23,41-42H,2-5,8-9,12-14,17-21,24-40H2,1H3,(H,54,67)(H,55,65)(H,56,66)(H,57,64)(H,60,72)(H,61,73)(H,62,68)(H,63,69)(H,70,71)/t41-,42-/m0/s1
InChIKeyWKTYJBFMBGBNJA-COCZKOEFSA-N
MW1245.58 g/mol
LogP1.82
Rot. Bonds53

About 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid

6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid (PubChem CID 58992305) has the molecular formula C53H84N10O16S4 and a molecular weight of 1245.58 g/mol. Its IUPAC name is 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
PubChem CID58992305
Molecular FormulaC53H84N10O16S4
Molecular Weight1245.58 g/mol
Exact Mass1244.49
IUPAC Name6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
SMILESCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C53H84N10O16S4/c1-54-46(67)38-77-33-30-75-28-25-60-52(72)41(12-4-8-20-55-44(65)18-36-80-82-49-15-6-10-22-58-49)63-48(69)40-79-35-32-76-29-26-61-53(73)42(13-5-9-21-56-45(66)19-37-81-83-50-16-7-11-23-59-50)62-47(68)39-78-34-31-74-27-24-57-43(64)14-2-3-17-51(70)71/h6-7,10-11,15-16,22-23,41-42H,2-5,8-9,12-14,17-21,24-40H2,1H3,(H,54,67)(H,55,65)(H,56,66)(H,57,64)(H,60,72)(H,61,73)(H,62,68)(H,63,69)(H,70,71)/t41-,42-/m0/s1
InChIKeyWKTYJBFMBGBNJA-COCZKOEFSA-N
XLogP1.82
TPSA351.26 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds53
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.58
LogP ≤ 51.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid with MolForge

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Related Compounds

5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 162036080
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123839913
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
11-[[2-[2-[2-[[(2S)-6-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174271229
3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 118531691
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid (CID 58992305) is 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid is CNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCSSc1ccccn1)NC(=O)COCCOCCNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid?
The InChIKey is WKTYJBFMBGBNJA-COCZKOEFSA-N. The full InChI is InChI=1S/C53H84N10O16S4/c1-54-46(67)38-77-33-30-75-28-25-60-52(72)41(12-4-8-20-55-44(65)18-36-80-82-49-15-6-10-22-58-49)63-48(69)40-79-35-32-76-29-26-61-53(73)42(13-5-9-21-56-45(66)19-37-81-83-50-16-7-11-23-59-50)62-47(68)39-78-34-31-74-27-24-57-43(64)14-2-3-17-51(70)71/h6-7,10-11,15-16,22-23,41-42H,2-5,8-9,12-14,17-21,24-40H2,1H3,(H,54,67)(H,55,65)(H,56,66)(H,57,64)(H,60,72)(H,61,73)(H,62,68)(H,63,69)(H,70,71)/t41-,42-/m0/s1.
What are the key properties of 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid?
6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid has a molecular weight of 1245.58 g/mol, XLogP of 1.82, 53 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 58992305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).