(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14752836) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	14752836
Molecular Formula	C20H33N5O8
Molecular Weight	471.51 g/mol
Exact Mass	471.23
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid
SMILES	CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChI	InChI=1S/C20H33N5O8/c1-11(22-12(2)26)17(29)24-14(10-16(27)28)18(30)23-13(6-3-4-8-21)19(31)25-9-5-7-15(25)20(32)33/h11,13-15H,3-10,21H2,1-2H3,(H,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33)/t11-,13-,14-,15-/m0/s1
InChIKey	WEHBHXDRVGQJJY-MXAVVETBSA-N
XLogP	-1.84
TPSA	208.23 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid (CID 14752836) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WEHBHXDRVGQJJY-MXAVVETBSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-11(22-12(2)26)17(29)24-14(10-16(27)28)18(30)23-13(6-3-4-8-21)19(31)25-9-5-7-15(25)20(32)33/h11,13-15H,3-10,21H2,1-2H3,(H,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33)/t11-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of -1.84, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).