(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid

C36H64N4O12S — CID 159442663

IUPAC(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid
SMILESCCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC)C(=O)C[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCC)C(=O)CC(CSC)C(=O)O
InChIInChI=1S/C36H64N4O12S/c1-7-12-49-16-18-51-14-10-32(43)37-22-28(39-34(45)25(4)9-3)30(41)20-26(5)35(46)40-29(31(42)21-27(24-53-6)36(47)48)23-38-33(44)11-15-52-19-17-50-13-8-2/h25-29H,7-24H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)/t25-,26-,27?,28+,29+/m1/s1
InChIKeyNZHAUKRTFGFJDF-YTNFEOLSSA-N
MW776.99 g/mol
LogP1.52
Rot. Bonds34

About (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid

(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid (PubChem CID 159442663) has the molecular formula C36H64N4O12S and a molecular weight of 776.99 g/mol. Its IUPAC name is (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid
PubChem CID159442663
Molecular FormulaC36H64N4O12S
Molecular Weight776.99 g/mol
Exact Mass776.42
IUPAC Name(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid
SMILESCCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC)C(=O)C[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCC)C(=O)CC(CSC)C(=O)O
InChIInChI=1S/C36H64N4O12S/c1-7-12-49-16-18-51-14-10-32(43)37-22-28(39-34(45)25(4)9-3)30(41)20-26(5)35(46)40-29(31(42)21-27(24-53-6)36(47)48)23-38-33(44)11-15-52-19-17-50-13-8-2/h25-29H,7-24H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)/t25-,26-,27?,28+,29+/m1/s1
InChIKeyNZHAUKRTFGFJDF-YTNFEOLSSA-N
XLogP1.52
TPSA224.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid with MolForge

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Related Compounds

(5S)-2-[(2-formyloxyethyldisulfanyl)methyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-[[(2R,5S)-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,5-dimethyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 157076112
(3S)-3-[[2-amino-3-[3-(2-propoxyethoxy)propanoylamino]propanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
CID 130294828
N-[(2R)-2-hydroxypropyl]-3-propoxypropanamide
CID 83060047
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
N-ethyl-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 144855445
N-propan-2-yl-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 178062676
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104204
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
3-(3-propoxypropanoylamino)butanoic acid
CID 62686783
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylsulfanylpropanoic acid
CID 59197808
3-(2-propoxyethoxy)-N-propylpropanamide
CID 163586322
(7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid
CID 159984594

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid?
The IUPAC name of (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid (CID 159442663) is (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid?
The canonical SMILES for (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid is CCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC)C(=O)C[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCC)C(=O)CC(CSC)C(=O)O.
What is the InChIKey of (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid?
The InChIKey is NZHAUKRTFGFJDF-YTNFEOLSSA-N. The full InChI is InChI=1S/C36H64N4O12S/c1-7-12-49-16-18-51-14-10-32(43)37-22-28(39-34(45)25(4)9-3)30(41)20-26(5)35(46)40-29(31(42)21-27(24-53-6)36(47)48)23-38-33(44)11-15-52-19-17-50-13-8-2/h25-29H,7-24H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)/t25-,26-,27?,28+,29+/m1/s1.
What are the key properties of (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid?
(5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid has a molecular weight of 776.99 g/mol, XLogP of 1.52, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2R,5S)-2-methyl-5-[[(2R)-2-methylbutanoyl]amino]-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoyl]amino]-2-(methylsulfanylmethyl)-4-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 159442663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).