2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C20H37N5O5 — CID 18237227

IUPAC2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C20H37N5O5/c1-4-12(2)16(20(29)30)24-18(27)15-9-7-11-25(15)19(28)14(8-5-6-10-21)23-17(26)13(3)22/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyPQVBDZORUIPYKR-UHFFFAOYSA-N
MW427.55 g/mol
LogP-0.45
Rot. Bonds12

About 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18237227) has the molecular formula C20H37N5O5 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID18237227
Molecular FormulaC20H37N5O5
Molecular Weight427.55 g/mol
Exact Mass427.28
IUPAC Name2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C20H37N5O5/c1-4-12(2)16(20(29)30)24-18(27)15-9-7-11-25(15)19(28)14(8-5-6-10-21)23-17(26)13(3)22/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyPQVBDZORUIPYKR-UHFFFAOYSA-N
XLogP-0.45
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18749776
2-[[1-[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22697273
2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18303788
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18742930
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18300165
6-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18260262
2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18251190
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18264728
6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18502493

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18237227) is 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is PQVBDZORUIPYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O5/c1-4-12(2)16(20(29)30)24-18(27)15-9-7-11-25(15)19(28)14(8-5-6-10-21)23-17(26)13(3)22/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 427.55 g/mol, XLogP of -0.45, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18237227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).