4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

About 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698282) has the molecular formula C18H28N4O9S and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name	4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID	22698282
Molecular Formula	C18H28N4O9S
Molecular Weight	476.51 g/mol
Exact Mass	476.16
IUPAC Name	4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILES	NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
InChI	InChI=1S/C18H28N4O9S/c19-9(3-5-13(23)24)17(29)22-7-1-2-12(22)16(28)20-10(4-6-14(25)26)15(27)21-11(8-32)18(30)31/h9-12,32H,1-8,19H2,(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,30,31)
InChIKey	NNYOSEHFMRWLEG-UHFFFAOYSA-N
XLogP	-1.98
TPSA	216.43 Å²
H-Bond Donors	7
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698282) is 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is NNYOSEHFMRWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O9S/c19-9(3-5-13(23)24)17(29)22-7-1-2-12(22)16(28)20-10(4-6-14(25)26)15(27)21-11(8-32)18(30)31/h9-12,32H,1-8,19H2,(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,30,31).

What are the key properties of 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 476.51 g/mol, XLogP of -1.98, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).