2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid

C37H60N6O14 — CID 144844820

IUPAC2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
SMILESCC.CCC(=O)O.CCC(=O)O.Cc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCCCC(N)=O)C(=O)O)c1
InChIInChI=1S/C29H42N6O10.2C3H6O2.C2H6/c1-18-7-6-8-19(15-18)27(42)31-14-5-4-9-21(29(44)45)35-25(39)17-33-28(43)20(12-13-26(40)41)34-24(38)16-32-23(37)11-3-2-10-22(30)36;2*1-2-3(4)5;1-2/h6-8,15,20-21H,2-5,9-14,16-17H2,1H3,(H2,30,36)(H,31,42)(H,32,37)(H,33,43)(H,34,38)(H,35,39)(H,40,41)(H,44,45);2*2H2,1H3,(H,4,5);1-2H3/t20-,21?;;;/m1.../s1
InChIKeySKUKHHGYPPSNCF-SKIHKRGNSA-N
MW812.91 g/mol
LogP1.08
Rot. Bonds24

About 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid

2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid (PubChem CID 144844820) has the molecular formula C37H60N6O14 and a molecular weight of 812.91 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
PubChem CID144844820
Molecular FormulaC37H60N6O14
Molecular Weight812.91 g/mol
Exact Mass812.42
IUPAC Name2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
SMILESCC.CCC(=O)O.CCC(=O)O.Cc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCCCC(N)=O)C(=O)O)c1
InChIInChI=1S/C29H42N6O10.2C3H6O2.C2H6/c1-18-7-6-8-19(15-18)27(42)31-14-5-4-9-21(29(44)45)35-25(39)17-33-28(43)20(12-13-26(40)41)34-24(38)16-32-23(37)11-3-2-10-22(30)36;2*1-2-3(4)5;1-2/h6-8,15,20-21H,2-5,9-14,16-17H2,1H3,(H2,30,36)(H,31,42)(H,32,37)(H,33,43)(H,34,38)(H,35,39)(H,40,41)(H,44,45);2*2H2,1H3,(H,4,5);1-2H3/t20-,21?;;;/m1.../s1
InChIKeySKUKHHGYPPSNCF-SKIHKRGNSA-N
XLogP1.08
TPSA337.79 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 51.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid with MolForge

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Related Compounds

2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
CID 138528898
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 61242923
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]carbamoylamino]pentanedioic acid;molecular hydrogen
CID 163863832
2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
CID 123762279
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
CID 123803374
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid?
The IUPAC name of 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid (CID 144844820) is 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid is CC.CCC(=O)O.CCC(=O)O.Cc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCCCC(N)=O)C(=O)O)c1.
What is the InChIKey of 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid?
The InChIKey is SKUKHHGYPPSNCF-SKIHKRGNSA-N. The full InChI is InChI=1S/C29H42N6O10.2C3H6O2.C2H6/c1-18-7-6-8-19(15-18)27(42)31-14-5-4-9-21(29(44)45)35-25(39)17-33-28(43)20(12-13-26(40)41)34-24(38)16-32-23(37)11-3-2-10-22(30)36;2*1-2-3(4)5;1-2/h6-8,15,20-21H,2-5,9-14,16-17H2,1H3,(H2,30,36)(H,31,42)(H,32,37)(H,33,43)(H,34,38)(H,35,39)(H,40,41)(H,44,45);2*2H2,1H3,(H,4,5);1-2H3/t20-,21?;;;/m1.../s1.
What are the key properties of 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid?
2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid has a molecular weight of 812.91 g/mol, XLogP of 1.08, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid is sourced from PubChem (CID 144844820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).