2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C19H35N5O5 — CID 18306551

IUPAC2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(27)13(21)6-3-4-8-20)19(29)24-9-5-7-15(24)18(28)22-11-16(25)26/h12-15H,3-11,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)
InChIKeyQKPHLMPLMHJFES-UHFFFAOYSA-N
MW413.52 g/mol
LogP-0.83
Rot. Bonds12

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

2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18306551) has the molecular formula C19H35N5O5 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID18306551
Molecular FormulaC19H35N5O5
Molecular Weight413.52 g/mol
Exact Mass413.26
IUPAC Name2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(27)13(21)6-3-4-8-20)19(29)24-9-5-7-15(24)18(28)22-11-16(25)26/h12-15H,3-11,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)
InChIKeyQKPHLMPLMHJFES-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
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18306559
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977
1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18304901
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 16733171
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18306420
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10124168
2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 101200554

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18306551) is 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is QKPHLMPLMHJFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-12(2)10-14(23-17(27)13(21)6-3-4-8-20)19(29)24-9-5-7-15(24)18(28)22-11-16(25)26/h12-15H,3-11,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26).
What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic 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 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).