4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C16H26N4O8 — CID 22698332

IUPAC4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(21)13(16(27)28)19-11(22)7-18-14(25)10-3-2-6-20(10)15(26)9(17)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,25)(H,19,22)(H,23,24)(H,27,28)
InChIKeyWBUJVILEABGZGA-UHFFFAOYSA-N
MW402.40 g/mol
LogP-2.76
Rot. Bonds10

About 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698332) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID22698332
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(21)13(16(27)28)19-11(22)7-18-14(25)10-3-2-6-20(10)15(26)9(17)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,25)(H,19,22)(H,23,24)(H,27,28)
InChIKeyWBUJVILEABGZGA-UHFFFAOYSA-N
XLogP-2.76
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300093
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18246227
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 16746759
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19999277
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22698505
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18246230
4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234864
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698332) is 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is WBUJVILEABGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-8(21)13(16(27)28)19-11(22)7-18-14(25)10-3-2-6-20(10)15(26)9(17)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,25)(H,19,22)(H,23,24)(H,27,28).
What are the key properties of 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 402.40 g/mol, XLogP of -2.76, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).