1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C19H35N5O5 — CID 18306420

IUPAC1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(26)13(21)6-3-4-8-20)18(27)22-11-16(25)24-9-5-7-15(24)19(28)29/h12-15H,3-11,20-21H2,1-2H3,(H,22,27)(H,23,26)(H,28,29)
InChIKeyOWEVAQLWXREXRG-UHFFFAOYSA-N
MW413.52 g/mol
LogP-0.83
Rot. Bonds12

About 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18306420) has the molecular formula C19H35N5O5 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID18306420
Molecular FormulaC19H35N5O5
Molecular Weight413.52 g/mol
Exact Mass413.26
IUPAC Name1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(26)13(21)6-3-4-8-20)18(27)22-11-16(25)24-9-5-7-15(24)19(28)29/h12-15H,3-11,20-21H2,1-2H3,(H,22,27)(H,23,26)(H,28,29)
InChIKeyOWEVAQLWXREXRG-UHFFFAOYSA-N
XLogP-0.83
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18236701
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22697141
1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19998074
1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18259028
1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18304901
1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19033910
2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 175742008
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175696810
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 78224570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18306420) is 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OWEVAQLWXREXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(26)13(21)6-3-4-8-20)18(27)22-11-16(25)24-9-5-7-15(24)19(28)29/h12-15H,3-11,20-21H2,1-2H3,(H,22,27)(H,23,26)(H,28,29).
What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of -0.83, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18306420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).