2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C19H35N5O6 — CID 18308545

IUPAC2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-11(2)15(19(29)30)23-17(27)14-7-5-9-24(14)18(28)13(10-25)22-16(26)12(21)6-3-4-8-20/h11-15,25H,3-10,20-21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)
InChIKeyFVJSFHZMVNMEKL-UHFFFAOYSA-N
MW429.52 g/mol
LogP-1.86
Rot. Bonds12

About 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18308545) has the molecular formula C19H35N5O6 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID18308545
Molecular FormulaC19H35N5O6
Molecular Weight429.52 g/mol
Exact Mass429.26
IUPAC Name2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O6/c1-11(2)15(19(29)30)23-17(27)14-7-5-9-24(14)18(28)13(10-25)22-16(26)12(21)6-3-4-8-20/h11-15,25H,3-10,20-21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)
InChIKeyFVJSFHZMVNMEKL-UHFFFAOYSA-N
XLogP-1.86
TPSA188.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18251190
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18245180
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18306559
2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304585
6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18310131
2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18303788
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933167
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
CID 11520580
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18304967

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18308545) is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is FVJSFHZMVNMEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6/c1-11(2)15(19(29)30)23-17(27)14-7-5-9-24(14)18(28)13(10-25)22-16(26)12(21)6-3-4-8-20/h11-15,25H,3-10,20-21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 429.52 g/mol, XLogP of -1.86, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).