3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid

C34H64N6O7 — CID 22996652

IUPAC3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)CC(C)NC(=O)CC(NC(=O)C(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)CC(C)C)C(C)C
InChIInChI=1S/C34H64N6O7/c1-19(2)11-25(18-37-32(45)23(9)17-36-34(47)27(16-35)21(5)6)33(46)40-28(22(7)8)15-30(42)38-24(10)13-29(41)39-26(12-20(3)4)14-31(43)44/h19-28H,11-18,35H2,1-10H3,(H,36,47)(H,37,45)(H,38,42)(H,39,41)(H,40,46)(H,43,44)
InChIKeyLLSQFFISAPILIN-UHFFFAOYSA-N
MW668.92 g/mol
LogP2.18
Rot. Bonds23

About 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid

3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid (PubChem CID 22996652) has the molecular formula C34H64N6O7 and a molecular weight of 668.92 g/mol. Its IUPAC name is 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid
PubChem CID22996652
Molecular FormulaC34H64N6O7
Molecular Weight668.92 g/mol
Exact Mass668.48
IUPAC Name3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)CC(C)NC(=O)CC(NC(=O)C(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)CC(C)C)C(C)C
InChIInChI=1S/C34H64N6O7/c1-19(2)11-25(18-37-32(45)23(9)17-36-34(47)27(16-35)21(5)6)33(46)40-28(22(7)8)15-30(42)38-24(10)13-29(41)39-26(12-20(3)4)14-31(43)44/h19-28H,11-18,35H2,1-10H3,(H,36,47)(H,37,45)(H,38,42)(H,39,41)(H,40,46)(H,43,44)
InChIKeyLLSQFFISAPILIN-UHFFFAOYSA-N
XLogP2.18
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 52.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 23630626
(3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
CID 101259007
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 102244278
N-(2-aminoethyl)-4-methyl-2-propan-2-ylpentanamide
CID 118593084
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
N-(1-amino-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310367
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-amino-4-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid?
The IUPAC name of 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid (CID 22996652) is 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid.
What is the SMILES notation for 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid?
The canonical SMILES for 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)NC(=O)CC(C)NC(=O)CC(NC(=O)C(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)CC(C)C)C(C)C.
What is the InChIKey of 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid?
The InChIKey is LLSQFFISAPILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N6O7/c1-19(2)11-25(18-37-32(45)23(9)17-36-34(47)27(16-35)21(5)6)33(46)40-28(22(7)8)15-30(42)38-24(10)13-29(41)39-26(12-20(3)4)14-31(43)44/h19-28H,11-18,35H2,1-10H3,(H,36,47)(H,37,45)(H,38,42)(H,39,41)(H,40,46)(H,43,44).
What are the key properties of 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid?
3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid has a molecular weight of 668.92 g/mol, XLogP of 2.18, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid is sourced from PubChem (CID 22996652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).