1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

About 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18234528) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	18234528
Molecular Formula	C22H29N5O5S
Molecular Weight	475.57 g/mol
Exact Mass	475.19
IUPAC Name	1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	CC(N)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChI	InChI=1S/C22H29N5O5S/c1-12(23)19(28)26-17(11-33)20(29)25-16(21(30)27-8-4-7-18(27)22(31)32)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10,12,16-18,24,33H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,28)(H,31,32)
InChIKey	SEVHDCRJMDRABK-UHFFFAOYSA-N
XLogP	0.03
TPSA	157.62 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18234528) is 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SEVHDCRJMDRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-12(23)19(28)26-17(11-33)20(29)25-16(21(30)27-8-4-7-18(27)22(31)32)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10,12,16-18,24,33H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18234528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).