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

C21H34N4O7 — CID 18300051

IUPAC1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H34N4O7/c1-12(2)11-13(22)19(29)24-9-3-5-15(24)18(28)23-14(7-8-17(26)27)20(30)25-10-4-6-16(25)21(31)32/h12-16H,3-11,22H2,1-2H3,(H,23,28)(H,26,27)(H,31,32)
InChIKeyBTVXWXYWFGQWKX-UHFFFAOYSA-N
MW454.52 g/mol
LogP-0.22
Rot. Bonds10

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

1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18300051) has the molecular formula C21H34N4O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18300051
Molecular FormulaC21H34N4O7
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC Name1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H34N4O7/c1-12(2)11-13(22)19(29)24-9-3-5-15(24)18(28)23-14(7-8-17(26)27)20(30)25-10-4-6-16(25)21(31)32/h12-16H,3-11,22H2,1-2H3,(H,23,28)(H,26,27)(H,31,32)
InChIKeyBTVXWXYWFGQWKX-UHFFFAOYSA-N
XLogP-0.22
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18298857
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18246187
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22704722
4-[[1-[2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70441206
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18258759
(2S)-1-(2-amino-4-methylpentanoyl)piperidine-2-carboxylic acid
CID 66263387
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 66263946
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18300051) is 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BTVXWXYWFGQWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O7/c1-12(2)11-13(22)19(29)24-9-3-5-15(24)18(28)23-14(7-8-17(26)27)20(30)25-10-4-6-16(25)21(31)32/h12-16H,3-11,22H2,1-2H3,(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 454.52 g/mol, XLogP of -0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18300051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).