2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C19H35N5O5S — CID 18238362

IUPAC2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O
InChIInChI=1S/C19H35N5O5S/c1-12(21)18(27)24-10-5-7-15(24)17(26)22-13(6-3-4-9-20)16(25)23-14(19(28)29)8-11-30-2/h12-15H,3-11,20-21H2,1-2H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyCREIKUNMOTVGAM-UHFFFAOYSA-N
MW445.59 g/mol
LogP-0.74
Rot. Bonds13

About 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18238362) has the molecular formula C19H35N5O5S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18238362
Molecular FormulaC19H35N5O5S
Molecular Weight445.59 g/mol
Exact Mass445.24
IUPAC Name2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O
InChIInChI=1S/C19H35N5O5S/c1-12(21)18(27)24-10-5-7-15(24)17(26)22-13(6-3-4-9-20)16(25)23-14(19(28)29)8-11-30-2/h12-15H,3-11,20-21H2,1-2H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyCREIKUNMOTVGAM-UHFFFAOYSA-N
XLogP-0.74
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18482605
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 45376594
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19999348
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18308096
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18308088
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 175769238
6-amino-2-[[4-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 19999169

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18238362) is 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CREIKUNMOTVGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5S/c1-12(21)18(27)24-10-5-7-15(24)17(26)22-13(6-3-4-9-20)16(25)23-14(19(28)29)8-11-30-2/h12-15H,3-11,20-21H2,1-2H3,(H,22,26)(H,23,25)(H,28,29).
What are the key properties of 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 445.59 g/mol, XLogP of -0.74, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18238362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).