1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C18H28N4O7 — CID 18234862

IUPAC1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H28N4O7/c1-10(19)15(25)20-11(6-7-14(23)24)16(26)21-8-2-4-12(21)17(27)22-9-3-5-13(22)18(28)29/h10-13H,2-9,19H2,1H3,(H,20,25)(H,23,24)(H,28,29)
InChIKeySFDVANMOPNVPNP-UHFFFAOYSA-N
MW412.44 g/mol
LogP-1.25
Rot. Bonds8

About 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 18234862) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID18234862
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Name1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H28N4O7/c1-10(19)15(25)20-11(6-7-14(23)24)16(26)21-8-2-4-12(21)17(27)22-9-3-5-13(22)18(28)29/h10-13H,2-9,19H2,1H3,(H,20,25)(H,23,24)(H,28,29)
InChIKeySFDVANMOPNVPNP-UHFFFAOYSA-N
XLogP-1.25
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18239043
1-[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237232
1-[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237632
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175760688
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234864
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254200
1-[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18239063
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 18234862) is 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SFDVANMOPNVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-10(19)15(25)20-11(6-7-14(23)24)16(26)21-8-2-4-12(21)17(27)22-9-3-5-13(22)18(28)29/h10-13H,2-9,19H2,1H3,(H,20,25)(H,23,24)(H,28,29).
What are the key properties of 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of -1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18234862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).