2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

C20H37N5O5 — CID 18300156

IUPAC2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C20H37N5O5/c1-12(2)11-14(22)19(28)25-10-6-8-16(25)18(27)24-15(7-4-5-9-21)17(26)23-13(3)20(29)30/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyKVHHBVBEQWIPOI-UHFFFAOYSA-N
MW427.55 g/mol
LogP-0.45
Rot. Bonds12

About 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18300156) has the molecular formula C20H37N5O5 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
PubChem CID18300156
Molecular FormulaC20H37N5O5
Molecular Weight427.55 g/mol
Exact Mass427.28
IUPAC Name2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C20H37N5O5/c1-12(2)11-14(22)19(28)25-10-6-8-16(25)18(27)24-15(7-4-5-9-21)17(26)23-13(3)20(29)30/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyKVHHBVBEQWIPOI-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-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18300160
4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698396
6-amino-2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18300068
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18300165
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18307929
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18299968
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18742901
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19999348
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252324
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 175731844

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (CID 18300156) is 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is KVHHBVBEQWIPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O5/c1-12(2)11-14(22)19(28)25-10-6-8-16(25)18(27)24-15(7-4-5-9-21)17(26)23-13(3)20(29)30/h12-16H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic 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-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18300156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).