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

C23H35N5O5S — CID 18259963

IUPAC6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C23H35N5O5S/c24-11-5-4-9-17(23(32)33)26-21(30)19-10-6-12-28(19)22(31)18(27-20(29)16(25)14-34)13-15-7-2-1-3-8-15/h1-3,7-8,16-19,34H,4-6,9-14,24-25H2,(H,26,30)(H,27,29)(H,32,33)
InChIKeyAEXHZXYWSBBZAN-UHFFFAOYSA-N
MW493.63 g/mol
LogP-0.34
Rot. Bonds13

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

6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18259963) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID18259963
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Name6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C23H35N5O5S/c24-11-5-4-9-17(23(32)33)26-21(30)19-10-6-12-28(19)22(31)18(27-20(29)16(25)14-34)13-15-7-2-1-3-8-15/h1-3,7-8,16-19,34H,4-6,9-14,24-25H2,(H,26,30)(H,27,29)(H,32,33)
InChIKeyAEXHZXYWSBBZAN-UHFFFAOYSA-N
XLogP-0.34
TPSA167.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
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-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18260304
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18255976
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18309740
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 24860668

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18259963) is 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is AEXHZXYWSBBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5S/c24-11-5-4-9-17(23(32)33)26-21(30)19-10-6-12-28(19)22(31)18(27-20(29)16(25)14-34)13-15-7-2-1-3-8-15/h1-3,7-8,16-19,34H,4-6,9-14,24-25H2,(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 493.63 g/mol, XLogP of -0.34, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18259963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).