5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

C34H55N5O13 — CID 130355035

IUPAC5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C34H55N5O13/c1-19(5-14-27(42)43)36-31(49)23(12-16-29(46)47)38-32(50)22(11-15-28(44)45)37-25(40)13-10-24(33(51)52)39-30(48)21-8-6-20(7-9-21)18-35-26(41)17-34(2,3)4/h19-24H,5-18H2,1-4H3,(H,35,41)(H,36,49)(H,37,40)(H,38,50)(H,39,48)(H,42,43)(H,44,45)(H,46,47)(H,51,52)
InChIKeyYUKLVGGWGZHCQO-UHFFFAOYSA-N
MW741.84 g/mol
LogP0.76
Rot. Bonds23

About 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (PubChem CID 130355035) has the molecular formula C34H55N5O13 and a molecular weight of 741.84 g/mol. Its IUPAC name is 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
PubChem CID130355035
Molecular FormulaC34H55N5O13
Molecular Weight741.84 g/mol
Exact Mass741.38
IUPAC Name5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C34H55N5O13/c1-19(5-14-27(42)43)36-31(49)23(12-16-29(46)47)38-32(50)22(11-15-28(44)45)37-25(40)13-10-24(33(51)52)39-30(48)21-8-6-20(7-9-21)18-35-26(41)17-34(2,3)4/h19-24H,5-18H2,1-4H3,(H,35,41)(H,36,49)(H,37,40)(H,38,50)(H,39,48)(H,42,43)(H,44,45)(H,46,47)(H,51,52)
InChIKeyYUKLVGGWGZHCQO-UHFFFAOYSA-N
XLogP0.76
TPSA294.70 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 50.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 155163713
6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid
CID 143937196
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(20-hydroxyicosanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 153356694
(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
CID 22812711
8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
CID 123705406
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid
CID 139562161
8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
CID 139325608
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537
5-[(2-methylpropan-2-yl)oxy]-4-[[4-[[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 152753973

Frequently Asked Questions

What is the IUPAC name of 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (CID 130355035) is 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is CC(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The InChIKey is YUKLVGGWGZHCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O13/c1-19(5-14-27(42)43)36-31(49)23(12-16-29(46)47)38-32(50)22(11-15-28(44)45)37-25(40)13-10-24(33(51)52)39-30(48)21-8-6-20(7-9-21)18-35-26(41)17-34(2,3)4/h19-24H,5-18H2,1-4H3,(H,35,41)(H,36,49)(H,37,40)(H,38,50)(H,39,48)(H,42,43)(H,44,45)(H,46,47)(H,51,52).
What are the key properties of 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid has a molecular weight of 741.84 g/mol, XLogP of 0.76, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130355035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).