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

C28H32N4O6S — CID 71739979

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-hydroxyphenoxy)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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 71739979) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 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-hydroxyphenoxy)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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide
• PubChem CID: 71739979
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• 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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)COc1ccc(O)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H32N4O6S/c1-16(2)13-22(30-24(34)15-38-19-9-7-18(33)8-10-19)27(37)31-21(14-17-11-12-29-26(17)36)25(35)28-32-20-5-3-4-6-23(20)39-28/h3-10,16-17,21-22,33H,11-15H2,1-2H3,(H,29,36)(H,30,34)(H,31,37)/t17-,21-,22-/m0/s1
• InChIKey: YPWDLXXRXQNHGG-HSQYWUDLSA-N
• XLogP: 2.81
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
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-hydroxyphenoxy)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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide (CID 71739979) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-hydroxyphenoxy)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-hydroxyphenoxy)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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)COc1ccc(O)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide?

The InChIKey is YPWDLXXRXQNHGG-HSQYWUDLSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-16(2)13-22(30-24(34)15-38-19-9-7-18(33)8-10-19)27(37)31-21(14-17-11-12-29-26(17)36)25(35)28-32-20-5-3-4-6-23(20)39-28/h3-10,16-17,21-22,33H,11-15H2,1-2H3,(H,29,36)(H,30,34)(H,31,37)/t17-,21-,22-/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-hydroxyphenoxy)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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 552.65 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 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-hydroxyphenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).