2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane

C20H36N4O9 — CID 162192189

IUPAC2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
SMILESC.C.C.C.O=C(O)CNC(=O)CCC(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H20N4O9.4CH4/c21-10(17-7-14(25)26)2-1-9(16(29)18-8-15(27)28)19-11(22)5-6-20-12(23)3-4-13(20)24;;;;/h3-4,9H,1-2,5-8H2,(H,17,21)(H,18,29)(H,19,22)(H,25,26)(H,27,28);4*1H4
InChIKeyZQLJEAHDWXDCPA-UHFFFAOYSA-N
MW476.53 g/mol
LogP-0.49
Rot. Bonds12

About 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane

2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane (PubChem CID 162192189) has the molecular formula C20H36N4O9 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane.

Molecular Properties

Compound Name2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
PubChem CID162192189
Molecular FormulaC20H36N4O9
Molecular Weight476.53 g/mol
Exact Mass476.25
IUPAC Name2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
SMILESC.C.C.C.O=C(O)CNC(=O)CCC(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H20N4O9.4CH4/c21-10(17-7-14(25)26)2-1-9(16(29)18-8-15(27)28)19-11(22)5-6-20-12(23)3-4-13(20)24;;;;/h3-4,9H,1-2,5-8H2,(H,17,21)(H,18,29)(H,19,22)(H,25,26)(H,27,28);4*1H4
InChIKeyZQLJEAHDWXDCPA-UHFFFAOYSA-N
XLogP-0.49
TPSA199.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155245358
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 145101063
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 142750404
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane?
The IUPAC name of 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane (CID 162192189) is 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane.
What is the SMILES notation for 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane?
The canonical SMILES for 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane is C.C.C.C.O=C(O)CNC(=O)CCC(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane?
The InChIKey is ZQLJEAHDWXDCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O9.4CH4/c21-10(17-7-14(25)26)2-1-9(16(29)18-8-15(27)28)19-11(22)5-6-20-12(23)3-4-13(20)24;;;;/h3-4,9H,1-2,5-8H2,(H,17,21)(H,18,29)(H,19,22)(H,25,26)(H,27,28);4*1H4.
What are the key properties of 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane?
2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane has a molecular weight of 476.53 g/mol, XLogP of -0.49, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane is sourced from PubChem (CID 162192189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).