(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

About (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043761) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID	59043761
Molecular Formula	C22H26N4O6S
Molecular Weight	474.54 g/mol
Exact Mass	474.16
IUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILES	CC(C)[C@H](NC(=O)c1ccc2ncsc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChI	InChI=1S/C22H26N4O6S/c1-12(2)19(25-20(30)13-5-6-15-17(8-13)33-11-23-15)22(32)26-7-3-4-16(26)21(31)24-14(10-27)9-18(28)29/h5-6,8,10-12,14,16,19H,3-4,7,9H2,1-2H3,(H,24,31)(H,25,30)(H,28,29)/t14-,16-,19-/m0/s1
InChIKey	KHWSARAAYQKCHA-QOKNQOGYSA-N
XLogP	1.20
TPSA	145.77 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043761) is (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc2ncsc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is KHWSARAAYQKCHA-QOKNQOGYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-12(2)19(25-20(30)13-5-6-15-17(8-13)33-11-23-15)22(32)26-7-3-4-16(26)21(31)24-14(10-27)9-18(28)29/h5-6,8,10-12,14,16,19H,3-4,7,9H2,1-2H3,(H,24,31)(H,25,30)(H,28,29)/t14-,16-,19-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 474.54 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).