4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

C17H26N4O9 — CID 18252189

IUPAC4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(17(29)30)19-14(26)10(4-5-12(22)23)20-15(27)11-3-2-6-21(11)16(28)9(18)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyCWDIXCAXHLMMAK-UHFFFAOYSA-N
MW430.41 g/mol
LogP-2.28
Rot. Bonds11

About 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 18252189) has the molecular formula C17H26N4O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
PubChem CID18252189
Molecular FormulaC17H26N4O9
Molecular Weight430.41 g/mol
Exact Mass430.17
IUPAC Name4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(17(29)30)19-14(26)10(4-5-12(22)23)20-15(27)11-3-2-6-21(11)16(28)9(18)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyCWDIXCAXHLMMAK-UHFFFAOYSA-N
XLogP-2.28
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698396
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18238234
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252225
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 18300156

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 18252189) is 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is CWDIXCAXHLMMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O9/c1-8(17(29)30)19-14(26)10(4-5-12(22)23)20-15(27)11-3-2-6-21(11)16(28)9(18)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,26)(H,20,27)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 430.41 g/mol, XLogP of -2.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18252189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).