(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid

C35H62N6O12 — CID 171467647

IUPAC(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid
SMILESCC(C)CC(=O)NCCN(CCNC(=O)CC(C)C)C(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C35H62N6O12/c1-25(2)23-31(45)37-14-17-41(18-15-38-32(46)24-26(3)4)33(47)10-8-28(42)39-16-20-53-22-21-52-19-12-29(43)36-13-6-5-7-27(35(50)51)40-30(44)9-11-34(48)49/h25-27H,5-24H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H,48,49)(H,50,51)/t27-/m0/s1
InChIKeyAZHHCXJSAPFLHP-MHZLTWQESA-N
MW758.91 g/mol
LogP0.18
Rot. Bonds32

About (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid

(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid (PubChem CID 171467647) has the molecular formula C35H62N6O12 and a molecular weight of 758.91 g/mol. Its IUPAC name is (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid
PubChem CID171467647
Molecular FormulaC35H62N6O12
Molecular Weight758.91 g/mol
Exact Mass758.44
IUPAC Name(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid
SMILESCC(C)CC(=O)NCCN(CCNC(=O)CC(C)C)C(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C35H62N6O12/c1-25(2)23-31(45)37-14-17-41(18-15-38-32(46)24-26(3)4)33(47)10-8-28(42)39-16-20-53-22-21-52-19-12-29(43)36-13-6-5-7-27(35(50)51)40-30(44)9-11-34(48)49/h25-27H,5-24H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H,48,49)(H,50,51)/t27-/m0/s1
InChIKeyAZHHCXJSAPFLHP-MHZLTWQESA-N
XLogP0.18
TPSA258.87 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 50.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 135254346
16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 145385664
5-[[(1S)-5-[3-[2-[4-[[4-[bis[2-[(2-ethylsulfanylacetyl)amino]ethyl]amino]-4-oxobutanoyl]amino]-3-methylbutoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-4,4-dimethyl-5-oxopentanoic acid
CID 167214566
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 118267209
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid (CID 171467647) is (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid is CC(C)CC(=O)NCCN(CCNC(=O)CC(C)C)C(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid?
The InChIKey is AZHHCXJSAPFLHP-MHZLTWQESA-N. The full InChI is InChI=1S/C35H62N6O12/c1-25(2)23-31(45)37-14-17-41(18-15-38-32(46)24-26(3)4)33(47)10-8-28(42)39-16-20-53-22-21-52-19-12-29(43)36-13-6-5-7-27(35(50)51)40-30(44)9-11-34(48)49/h25-27H,5-24H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H,48,49)(H,50,51)/t27-/m0/s1.
What are the key properties of (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid?
(2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid has a molecular weight of 758.91 g/mol, XLogP of 0.18, 32 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-[2-[2-[[4-[bis[2-(3-methylbutanoylamino)ethyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(3-carboxypropanoylamino)hexanoic acid is sourced from PubChem (CID 171467647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).