(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide

C29H34N4O6S — CID 71739978

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 71739978) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
• PubChem CID: 71739978
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
• SMILES: COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C29H34N4O6S/c1-17(2)14-23(31-25(34)16-39-20-10-8-19(38-3)9-11-20)28(37)32-22(15-18-12-13-30-27(18)36)26(35)29-33-21-6-4-5-7-24(21)40-29/h4-11,17-18,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t18-,22-,23-/m0/s1
• InChIKey: FNPPASMRWOMJIA-TZYHBYERSA-N
• XLogP: 3.11
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide (CID 71739978) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide is COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?

The InChIKey is FNPPASMRWOMJIA-TZYHBYERSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-17(2)14-23(31-25(34)16-39-20-10-8-19(38-3)9-11-20)28(37)32-22(15-18-12-13-30-27(18)36)26(35)29-33-21-6-4-5-7-24(21)40-29/h4-11,17-18,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t18-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 566.68 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).