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

C14H26N4O4S — CID 18220027

IUPAC6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-12(19)11-5-3-7-18(11)13(20)9(16)8-23/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22)
InChIKeyHMWBPUDETPKSSS-UHFFFAOYSA-N
MW346.45 g/mol
LogP-1.07
Rot. Bonds9

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

6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18220027) has the molecular formula C14H26N4O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID18220027
Molecular FormulaC14H26N4O4S
Molecular Weight346.45 g/mol
Exact Mass346.17
IUPAC Name6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-12(19)11-5-3-7-18(11)13(20)9(16)8-23/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22)
InChIKeyHMWBPUDETPKSSS-UHFFFAOYSA-N
XLogP-1.07
TPSA138.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362
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
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
6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18242398
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 11144042

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18220027) is 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is HMWBPUDETPKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-12(19)11-5-3-7-18(11)13(20)9(16)8-23/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22).
What are the key properties of 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 346.45 g/mol, XLogP of -1.07, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18220027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).