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

C16H26N4O8 — CID 18262749

IUPAC4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(18-13(24)9(17)4-5-12(22)23)15(26)20-6-2-3-11(20)14(25)19-10(7-21)16(27)28/h8-11,21H,2-7,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,27,28)
InChIKeyKRHYTWGPXGDZQG-UHFFFAOYSA-N
MW402.40 g/mol
LogP-2.76
Rot. Bonds10

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

4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18262749) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18262749
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(18-13(24)9(17)4-5-12(22)23)15(26)20-6-2-3-11(20)14(25)19-10(7-21)16(27)28/h8-11,21H,2-7,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,27,28)
InChIKeyKRHYTWGPXGDZQG-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

(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 175900938
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240803
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18483049
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711213
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 22698183
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18260187
5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22652362
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22658344

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18262749) is 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KRHYTWGPXGDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-8(18-13(24)9(17)4-5-12(22)23)15(26)20-6-2-3-11(20)14(25)19-10(7-21)16(27)28/h8-11,21H,2-7,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,27,28).
What are the key properties of 4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-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-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18262749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).