1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

About 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18261384) has the molecular formula C24H31N5O7S and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	18261384
Molecular Formula	C24H31N5O7S
Molecular Weight	533.61 g/mol
Exact Mass	533.19
IUPAC Name	1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILES	NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChI	InChI=1S/C24H31N5O7S/c25-15(12-37)21(32)28-18(10-13-11-26-16-5-2-1-4-14(13)16)22(33)27-17(7-8-20(30)31)23(34)29-9-3-6-19(29)24(35)36/h1-2,4-5,11,15,17-19,26,37H,3,6-10,12,25H2,(H,27,33)(H,28,32)(H,30,31)(H,35,36)
InChIKey	IQYNEGPXDWMGHE-UHFFFAOYSA-N
XLogP	-0.12
TPSA	194.92 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18261384) is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IQYNEGPXDWMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O7S/c25-15(12-37)21(32)28-18(10-13-11-26-16-5-2-1-4-14(13)16)22(33)27-17(7-8-20(30)31)23(34)29-9-3-6-19(29)24(35)36/h1-2,4-5,11,15,17-19,26,37H,3,6-10,12,25H2,(H,27,33)(H,28,32)(H,30,31)(H,35,36).

What are the key properties of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of -0.12, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18261384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).