2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

C22H27N5O9 — CID 175366002

IUPAC2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H27N5O9/c1-13(21(34)24-14(2)22(35)36)23-15(28)3-4-16(29)25(9-11-26-17(30)5-6-18(26)31)10-12-27-19(32)7-8-20(27)33/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,34)(H,35,36)/t13-,14?/m0/s1
InChIKeyIRCMDDKHQNPENA-LSLKUGRBSA-N
MW505.48 g/mol
LogP-2.46
Rot. Bonds13

About 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 175366002) has the molecular formula C22H27N5O9 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID175366002
Molecular FormulaC22H27N5O9
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H27N5O9/c1-13(21(34)24-14(2)22(35)36)23-15(28)3-4-16(29)25(9-11-26-17(30)5-6-18(26)31)10-12-27-19(32)7-8-20(27)33/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,34)(H,35,36)/t13-,14?/m0/s1
InChIKeyIRCMDDKHQNPENA-LSLKUGRBSA-N
XLogP-2.46
TPSA190.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 155444740
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 175693527
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen
CID 172619949
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide
CID 169289335

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (CID 175366002) is 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is CC(NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is IRCMDDKHQNPENA-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H27N5O9/c1-13(21(34)24-14(2)22(35)36)23-15(28)3-4-16(29)25(9-11-26-17(30)5-6-18(26)31)10-12-27-19(32)7-8-20(27)33/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,34)(H,35,36)/t13-,14?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?
2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 505.48 g/mol, XLogP of -2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 175366002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).