2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C20H37N5O6 — CID 18306559

IUPAC2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H37N5O6/c1-12(2)10-14(23-17(27)13(22)6-3-4-8-21)19(29)25-9-5-7-16(25)18(28)24-15(11-26)20(30)31/h12-16,26H,3-11,21-22H2,1-2H3,(H,23,27)(H,24,28)(H,30,31)
InChIKeyIFPZUZSSGZGRFD-UHFFFAOYSA-N
MW443.55 g/mol
LogP-1.47
Rot. Bonds13

About 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 18306559) has the molecular formula C20H37N5O6 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID18306559
Molecular FormulaC20H37N5O6
Molecular Weight443.55 g/mol
Exact Mass443.27
IUPAC Name2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H37N5O6/c1-12(2)10-14(23-17(27)13(22)6-3-4-8-21)19(29)25-9-5-7-16(25)18(28)24-15(11-26)20(30)31/h12-16,26H,3-11,21-22H2,1-2H3,(H,23,27)(H,24,28)(H,30,31)
InChIKeyIFPZUZSSGZGRFD-UHFFFAOYSA-N
XLogP-1.47
TPSA188.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 5-1.47
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)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18308545
(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
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 45275843
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 12003219
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18245176
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 12002886

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 18306559) is 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IFPZUZSSGZGRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6/c1-12(2)10-14(23-17(27)13(22)6-3-4-8-21)19(29)25-9-5-7-16(25)18(28)24-15(11-26)20(30)31/h12-16,26H,3-11,21-22H2,1-2H3,(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 443.55 g/mol, XLogP of -1.47, 13 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)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18306559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).