(2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C30H33IN4O3S — CID 167039271

About (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 167039271) has the molecular formula C30H33IN4O3S and a molecular weight of 656.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167039271
• Molecular Formula: C30H33IN4O3S
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.13
• IUPAC Name: (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(I)c1
• InChI: InChI=1S/C30H33IN4O3S/c1-17(2)26(35-15-21-8-5-6-9-23(21)29(35)37)30(38)34-13-7-10-25(34)28(36)33-18(3)22-12-11-20(14-24(22)31)27-19(4)32-16-39-27/h5-6,8-9,11-12,14,16-18,25-26H,7,10,13,15H2,1-4H3,(H,33,36)/t18-,25-,26?/m0/s1
• InChIKey: KEVDWPHCZXMLPS-DGVROQPVSA-N
• XLogP: 5.57
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 167039271) is (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(I)c1.

What is the InChIKey of (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KEVDWPHCZXMLPS-DGVROQPVSA-N. The full InChI is InChI=1S/C30H33IN4O3S/c1-17(2)26(35-15-21-8-5-6-9-23(21)29(35)37)30(38)34-13-7-10-25(34)28(36)33-18(3)22-12-11-20(14-24(22)31)27-19(4)32-16-39-27/h5-6,8-9,11-12,14,16-18,25-26H,7,10,13,15H2,1-4H3,(H,33,36)/t18-,25-,26?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 656.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).