2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C17H31N5O5S — CID 18307929

IUPAC2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C17H31N5O5S/c1-10(17(26)27)20-14(23)12(9-28)21-15(24)13-6-4-8-22(13)16(25)11(19)5-2-3-7-18/h10-13,28H,2-9,18-19H2,1H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyIQWRBCLDOROPRG-UHFFFAOYSA-N
MW417.53 g/mol
LogP-1.56
Rot. Bonds11

About 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18307929) has the molecular formula C17H31N5O5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID18307929
Molecular FormulaC17H31N5O5S
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C17H31N5O5S/c1-10(17(26)27)20-14(23)12(9-28)21-15(24)13-6-4-8-22(13)16(25)11(19)5-2-3-7-18/h10-13,28H,2-9,18-19H2,1H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyIQWRBCLDOROPRG-UHFFFAOYSA-N
XLogP-1.56
TPSA167.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 5-1.56
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'}

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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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 45275843
4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698396
2-[[5-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18307972
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 18300156
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-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
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
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18308069
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18307929) is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is IQWRBCLDOROPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O5S/c1-10(17(26)27)20-14(23)12(9-28)21-15(24)13-6-4-8-22(13)16(25)11(19)5-2-3-7-18/h10-13,28H,2-9,18-19H2,1H3,(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 417.53 g/mol, XLogP of -1.56, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18307929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).