11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid

C82H143N9O29 — CID 158432822

IUPAC11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O.CCCCCCCC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O.CCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C29H49N3O10.C28H49N3O8.C25H45N3O11/c1-3-4-7-12-21(26(36)37)19-22(34)13-8-5-6-9-15-25(35)30-18-11-10-14-23(27(38)39)31-29(42)32-24(28(40)41)17-16-20(2)33;1-3-4-5-6-9-14-22(33)15-10-7-8-11-17-25(34)29-20-13-12-16-23(26(35)36)30-28(39)31-24(27(37)38)19-18-21(2)32;1-3-11-36-13-15-38-17-18-39-16-14-37-12-9-22(30)26-10-5-4-6-20(23(31)32)27-25(35)28-21(24(33)34)8-7-19(2)29/h21,23-24H,3-19H2,1-2H3,(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,31,32,42);23-24H,3-20H2,1-2H3,(H,29,34)(H,35,36)(H,37,38)(H2,30,31,39);20-21H,3-18H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H2,27,28,35)
InChIKeyHBWFJBYISRGRPT-UHFFFAOYSA-N
MW1719.08 g/mol
LogP8.26
Rot. Bonds77

About 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid

11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 158432822) has the molecular formula C82H143N9O29 and a molecular weight of 1719.08 g/mol. Its IUPAC name is 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID158432822
Molecular FormulaC82H143N9O29
Molecular Weight1719.08 g/mol
Exact Mass1718.00
IUPAC Name11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O.CCCCCCCC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O.CCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C29H49N3O10.C28H49N3O8.C25H45N3O11/c1-3-4-7-12-21(26(36)37)19-22(34)13-8-5-6-9-15-25(35)30-18-11-10-14-23(27(38)39)31-29(42)32-24(28(40)41)17-16-20(2)33;1-3-4-5-6-9-14-22(33)15-10-7-8-11-17-25(34)29-20-13-12-16-23(26(35)36)30-28(39)31-24(27(37)38)19-18-21(2)32;1-3-11-36-13-15-38-17-18-39-16-14-37-12-9-22(30)26-10-5-4-6-20(23(31)32)27-25(35)28-21(24(33)34)8-7-19(2)29/h21,23-24H,3-19H2,1-2H3,(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,31,32,42);23-24H,3-20H2,1-2H3,(H,29,34)(H,35,36)(H,37,38)(H2,30,31,39);20-21H,3-18H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H2,27,28,35)
InChIKeyHBWFJBYISRGRPT-UHFFFAOYSA-N
XLogP8.26
TPSA594.06 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds77
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.08
LogP ≤ 58.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide
CID 160831218
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
CID 158698338
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 58249279
(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 163991673
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724

Frequently Asked Questions

What is the IUPAC name of 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 158432822) is 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid is CCCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O)C(=O)O.CCCCCCCC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O.CCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)NC(CCC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is HBWFJBYISRGRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O10.C28H49N3O8.C25H45N3O11/c1-3-4-7-12-21(26(36)37)19-22(34)13-8-5-6-9-15-25(35)30-18-11-10-14-23(27(38)39)31-29(42)32-24(28(40)41)17-16-20(2)33;1-3-4-5-6-9-14-22(33)15-10-7-8-11-17-25(34)29-20-13-12-16-23(26(35)36)30-28(39)31-24(27(37)38)19-18-21(2)32;1-3-11-36-13-15-38-17-18-39-16-14-37-12-9-22(30)26-10-5-4-6-20(23(31)32)27-25(35)28-21(24(33)34)8-7-19(2)29/h21,23-24H,3-19H2,1-2H3,(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,31,32,42);23-24H,3-20H2,1-2H3,(H,29,34)(H,35,36)(H,37,38)(H2,30,31,39);20-21H,3-18H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H2,27,28,35).
What are the key properties of 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid?
11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 1719.08 g/mol, XLogP of 8.26, 77 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158432822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).