3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H26N6O8 — CID 18249992

IUPAC3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H26N6O8/c19-10(5-14(26)27)15(28)22-11(4-9-6-20-8-21-9)17(30)24-3-1-2-13(24)16(29)23-12(7-25)18(31)32/h6,8,10-13,25H,1-5,7,19H2,(H,20,21)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
InChIKeyDMNHYAPGGDNELV-UHFFFAOYSA-N
MW454.44 g/mol
LogP-3.21
Rot. Bonds11

About 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249992) has the molecular formula C18H26N6O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18249992
Molecular FormulaC18H26N6O8
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Name3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H26N6O8/c19-10(5-14(26)27)15(28)22-11(4-9-6-20-8-21-9)17(30)24-3-1-2-13(24)16(29)23-12(7-25)18(31)32/h6,8,10-13,25H,1-5,7,19H2,(H,20,21)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
InChIKeyDMNHYAPGGDNELV-UHFFFAOYSA-N
XLogP-3.21
TPSA228.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248388
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18236050
3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247591
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22653163
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18260246
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246794
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18250011
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11520073
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483042
3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 22703928

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18249992) is 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DMNHYAPGGDNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O8/c19-10(5-14(26)27)15(28)22-11(4-9-6-20-8-21-9)17(30)24-3-1-2-13(24)16(29)23-12(7-25)18(31)32/h6,8,10-13,25H,1-5,7,19H2,(H,20,21)(H,22,28)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 454.44 g/mol, XLogP of -3.21, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).