4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C20H34N4O8 — CID 18297114

IUPAC4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H34N4O8/c1-4-10(2)15(21)19(30)24-9-5-6-13(24)18(29)22-12(7-8-14(26)27)17(28)23-16(11(3)25)20(31)32/h10-13,15-16,25H,4-9,21H2,1-3H3,(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyYRXWZYHKISJWOS-UHFFFAOYSA-N
MW458.51 g/mol
LogP-1.35
Rot. Bonds12

About 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18297114) has the molecular formula C20H34N4O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
PubChem CID18297114
Molecular FormulaC20H34N4O8
Molecular Weight458.51 g/mol
Exact Mass458.24
IUPAC Name4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H34N4O8/c1-4-10(2)15(21)19(30)24-9-5-6-13(24)18(29)22-12(7-8-14(26)27)17(28)23-16(11(3)25)20(31)32/h10-13,15-16,25H,4-9,21H2,1-3H3,(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyYRXWZYHKISJWOS-UHFFFAOYSA-N
XLogP-1.35
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 174951004
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18297242
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
(2S)-2-[[(2R)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 162965954
2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 85338091
3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18297059
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18297114) is 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The InChIKey is YRXWZYHKISJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O8/c1-4-10(2)15(21)19(30)24-9-5-6-13(24)18(29)22-12(7-8-14(26)27)17(28)23-16(11(3)25)20(31)32/h10-13,15-16,25H,4-9,21H2,1-3H3,(H,22,29)(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 458.51 g/mol, XLogP of -1.35, 12 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-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18297114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).