6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C19H33N5O5S — CID 18260362

IUPAC6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C19H33N5O5S/c20-8-2-1-5-13(19(28)29)22-16(25)14-6-3-9-23(14)18(27)15-7-4-10-24(15)17(26)12(21)11-30/h12-15,30H,1-11,20-21H2,(H,22,25)(H,28,29)
InChIKeyNJHNIZINIBIYJN-UHFFFAOYSA-N
MW443.57 g/mol
LogP-1.08
Rot. Bonds10

About 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18260362) has the molecular formula C19H33N5O5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID18260362
Molecular FormulaC19H33N5O5S
Molecular Weight443.57 g/mol
Exact Mass443.22
IUPAC Name6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C19H33N5O5S/c20-8-2-1-5-13(19(28)29)22-16(25)14-6-3-9-23(14)18(27)15-7-4-10-24(15)17(26)12(21)11-30/h12-15,30H,1-11,20-21H2,(H,22,25)(H,28,29)
InChIKeyNJHNIZINIBIYJN-UHFFFAOYSA-N
XLogP-1.08
TPSA159.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
2-[[1-[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18308129
1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18260305
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
6-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18260262
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252313
6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18297288
5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18220022
2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18260304
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18307929
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18300160

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18260362) is 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is NJHNIZINIBIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O5S/c20-8-2-1-5-13(19(28)29)22-16(25)14-6-3-9-23(14)18(27)15-7-4-10-24(15)17(26)12(21)11-30/h12-15,30H,1-11,20-21H2,(H,22,25)(H,28,29).
What are the key properties of 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 443.57 g/mol, XLogP of -1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18260362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).