acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine

C37H75N7O10 — CID 144887148

IUPACacetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
SMILESC#C.CC.CC.CNC.CO.N[C@@H](CNCCNC(=O)CCCCCCCCCCC=O)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C28H50N6O9.C2H7N.2C2H6.C2H2.CH4O/c29-21(19-30-16-17-32-23(36)11-8-6-4-2-1-3-5-7-9-18-35)27(41)33-20-25(38)31-15-14-22(28(42)43)34-24(37)12-10-13-26(39)40;1-3-2;4*1-2/h18,21-22,30H,1-17,19-20,29H2,(H,31,38)(H,32,36)(H,33,41)(H,34,37)(H,39,40)(H,42,43);3H,1-2H3;2*1-2H3;1-2H;2H,1H3/t21-,22+;;;;;/m0...../s1
InChIKeyJMAHMMASISSALA-VKDHWVOVSA-N
MW778.05 g/mol
LogP1.31
Rot. Bonds28

About acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine

acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine (PubChem CID 144887148) has the molecular formula C37H75N7O10 and a molecular weight of 778.05 g/mol. Its IUPAC name is acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine.

Molecular Properties

Compound Nameacetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
PubChem CID144887148
Molecular FormulaC37H75N7O10
Molecular Weight778.05 g/mol
Exact Mass777.56
IUPAC Nameacetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
SMILESC#C.CC.CC.CNC.CO.N[C@@H](CNCCNC(=O)CCCCCCCCCCC=O)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C28H50N6O9.C2H7N.2C2H6.C2H2.CH4O/c29-21(19-30-16-17-32-23(36)11-8-6-4-2-1-3-5-7-9-18-35)27(41)33-20-25(38)31-15-14-22(28(42)43)34-24(37)12-10-13-26(39)40;1-3-2;4*1-2/h18,21-22,30H,1-17,19-20,29H2,(H,31,38)(H,32,36)(H,33,41)(H,34,37)(H,39,40)(H,42,43);3H,1-2H3;2*1-2H3;1-2H;2H,1H3/t21-,22+;;;;;/m0...../s1
InChIKeyJMAHMMASISSALA-VKDHWVOVSA-N
XLogP1.31
TPSA278.38 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 51.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine with MolForge

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Related Compounds

(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole
CID 144887121
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 173042573
5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
CID 144887177
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
CID 144887132
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134495517
16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168992358

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine?
The IUPAC name of acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine (CID 144887148) is acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine.
What is the SMILES notation for acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine?
The canonical SMILES for acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine is C#C.CC.CC.CNC.CO.N[C@@H](CNCCNC(=O)CCCCCCCCCCC=O)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine?
The InChIKey is JMAHMMASISSALA-VKDHWVOVSA-N. The full InChI is InChI=1S/C28H50N6O9.C2H7N.2C2H6.C2H2.CH4O/c29-21(19-30-16-17-32-23(36)11-8-6-4-2-1-3-5-7-9-18-35)27(41)33-20-25(38)31-15-14-22(28(42)43)34-24(37)12-10-13-26(39)40;1-3-2;4*1-2/h18,21-22,30H,1-17,19-20,29H2,(H,31,38)(H,32,36)(H,33,41)(H,34,37)(H,39,40)(H,42,43);3H,1-2H3;2*1-2H3;1-2H;2H,1H3/t21-,22+;;;;;/m0...../s1.
What are the key properties of acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine?
acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine has a molecular weight of 778.05 g/mol, XLogP of 1.31, 28 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine is sourced from PubChem (CID 144887148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).