N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide

C29H33N5O6S2 — CID 169304199

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide (PubChem CID 169304199) has the molecular formula C29H33N5O6S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
• PubChem CID: 169304199
• Molecular Formula: C29H33N5O6S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
• SMILES: CC(C)CC(C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)N1Cc2cccc(NS(C)(=O)=O)c2C1=O
• InChI: InChI=1S/C29H33N5O6S2/c1-16(2)13-22(34-15-18-7-6-9-20(24(18)29(34)38)33-42(3,39)40)27(37)31-21(14-17-11-12-30-26(17)36)25(35)28-32-19-8-4-5-10-23(19)41-28/h4-10,16-17,21-22,33H,11-15H2,1-3H3,(H,30,36)(H,31,37)/t17-,21-,22?/m0/s1
• InChIKey: GGLZPDUHAGHWCF-MNDAUZPPSA-N
• XLogP: 2.93
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide (CID 169304199) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide.

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

The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide is CC(C)CC(C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)N1Cc2cccc(NS(C)(=O)=O)c2C1=O.

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

The InChIKey is GGLZPDUHAGHWCF-MNDAUZPPSA-N. The full InChI is InChI=1S/C29H33N5O6S2/c1-16(2)13-22(34-15-18-7-6-9-20(24(18)29(34)38)33-42(3,39)40)27(37)31-21(14-17-11-12-30-26(17)36)25(35)28-32-19-8-4-5-10-23(19)41-28/h4-10,16-17,21-22,33H,11-15H2,1-3H3,(H,30,36)(H,31,37)/t17-,21-,22?/m0/s1.

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

N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide has a molecular weight of 611.75 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[4-(methanesulfonamido)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide is sourced from PubChem (CID 169304199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).