2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide

C47H79F4N6O12S5+ — CID 159473207

IUPAC2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1CNc2ccc(O)cc21.CC(F)(F)C(=O)O.CC(F)(F)C(=O)O.C[N+](C)(C)CCOC(=O)CCCCC1CCSS1.NC(CCCNC(=O)C(CS)NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C16H29N3O4S3.C13H26NO2S2.C12H16N2O2.2C3H4F2O2/c17-12(16(22)23)5-3-8-18-15(21)13(10-24)19-14(20)6-2-1-4-11-7-9-25-26-11;1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;2*1-3(4,5)2(6)7/h11-13,24H,1-10,17H2,(H,18,21)(H,19,20)(H,22,23);12H,4-11H2,1-3H3;2-3,6,9,14,16H,4-5,7H2,1H3,(H,13,15);2*1H3,(H,6,7)/q;+1;;;
InChIKeyLWBBPSBQSSSASN-UHFFFAOYSA-N
MW1156.51 g/mol
LogP7.25
Rot. Bonds26

About 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide

2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide (PubChem CID 159473207) has the molecular formula C47H79F4N6O12S5+ and a molecular weight of 1156.51 g/mol. Its IUPAC name is 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide
PubChem CID159473207
Molecular FormulaC47H79F4N6O12S5+
Molecular Weight1156.51 g/mol
Exact Mass1155.43
IUPAC Name2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1CNc2ccc(O)cc21.CC(F)(F)C(=O)O.CC(F)(F)C(=O)O.C[N+](C)(C)CCOC(=O)CCCCC1CCSS1.NC(CCCNC(=O)C(CS)NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C16H29N3O4S3.C13H26NO2S2.C12H16N2O2.2C3H4F2O2/c17-12(16(22)23)5-3-8-18-15(21)13(10-24)19-14(20)6-2-1-4-11-7-9-25-26-11;1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;2*1-3(4,5)2(6)7/h11-13,24H,1-10,17H2,(H,18,21)(H,19,20)(H,22,23);12H,4-11H2,1-3H3;2-3,6,9,14,16H,4-5,7H2,1H3,(H,13,15);2*1H3,(H,6,7)/q;+1;;;
InChIKeyLWBBPSBQSSSASN-UHFFFAOYSA-N
XLogP7.25
TPSA283.78 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001156.51
LogP ≤ 57.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide with MolForge

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Related Compounds

4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 158465655
3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 71126385
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium
CID 23582132
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18396850
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid
CID 51350166

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide (CID 159473207) is 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide is CC(=O)NCCC1CNc2ccc(O)cc21.CC(F)(F)C(=O)O.CC(F)(F)C(=O)O.C[N+](C)(C)CCOC(=O)CCCCC1CCSS1.NC(CCCNC(=O)C(CS)NC(=O)CCCCC1CCSS1)C(=O)O.
What is the InChIKey of 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is LWBBPSBQSSSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S3.C13H26NO2S2.C12H16N2O2.2C3H4F2O2/c17-12(16(22)23)5-3-8-18-15(21)13(10-24)19-14(20)6-2-1-4-11-7-9-25-26-11;1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;2*1-3(4,5)2(6)7/h11-13,24H,1-10,17H2,(H,18,21)(H,19,20)(H,22,23);12H,4-11H2,1-3H3;2-3,6,9,14,16H,4-5,7H2,1H3,(H,13,15);2*1H3,(H,6,7)/q;+1;;;.
What are the key properties of 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide?
2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 1156.51 g/mol, XLogP of 7.25, 26 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[2-[5-(dithiolan-3-yl)pentanoylamino]-3-sulfanylpropanoyl]amino]pentanoic acid;bis(2,2-difluoropropanoic acid);2-[5-(dithiolan-3-yl)pentanoyloxy]ethyl-trimethylazanium;N-[2-(5-hydroxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 159473207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).