3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid

C37H59N7O9S — CID 21148084

IUPAC3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(N)=O)C(C)CC)C(C)C
InChIInChI=1S/C37H59N7O9S/c1-9-21(5)30(39-23(7)45)37(53)43-29(20(3)4)35(51)44-31(22(6)10-2)36(52)42-26(18-24-14-12-11-13-15-24)33(49)41-27(19-28(46)47)34(50)40-25(32(38)48)16-17-54-8/h11-15,20-22,25-27,29-31H,9-10,16-19H2,1-8H3,(H2,38,48)(H,39,45)(H,40,50)(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,46,47)
InChIKeyKIPLSPBVCWUJKL-UHFFFAOYSA-N
MW777.99 g/mol
LogP0.62
Rot. Bonds24

About 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid

3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 21148084) has the molecular formula C37H59N7O9S and a molecular weight of 777.99 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
PubChem CID21148084
Molecular FormulaC37H59N7O9S
Molecular Weight777.99 g/mol
Exact Mass777.41
IUPAC Name3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(N)=O)C(C)CC)C(C)C
InChIInChI=1S/C37H59N7O9S/c1-9-21(5)30(39-23(7)45)37(53)43-29(20(3)4)35(51)44-31(22(6)10-2)36(52)42-26(18-24-14-12-11-13-15-24)33(49)41-27(19-28(46)47)34(50)40-25(32(38)48)16-17-54-8/h11-15,20-22,25-27,29-31H,9-10,16-19H2,1-8H3,(H2,38,48)(H,39,45)(H,40,50)(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,46,47)
InChIKeyKIPLSPBVCWUJKL-UHFFFAOYSA-N
XLogP0.62
TPSA254.99 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.99
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 71036240
3-acetamido-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-benzyl-4-oxobutanoic acid
CID 175271161
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 134825012
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18296671
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748964
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 175831333
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
CID 131879454
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 10307325
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502055

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid (CID 21148084) is 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid is CCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(N)=O)C(C)CC)C(C)C.
What is the InChIKey of 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is KIPLSPBVCWUJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N7O9S/c1-9-21(5)30(39-23(7)45)37(53)43-29(20(3)4)35(51)44-31(22(6)10-2)36(52)42-26(18-24-14-12-11-13-15-24)33(49)41-27(19-28(46)47)34(50)40-25(32(38)48)16-17-54-8/h11-15,20-22,25-27,29-31H,9-10,16-19H2,1-8H3,(H2,38,48)(H,39,45)(H,40,50)(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,46,47).
What are the key properties of 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid?
3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 777.99 g/mol, XLogP of 0.62, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 21148084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).