N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H39ClN4O5S — CID 176826690

About N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176826690) has the molecular formula C29H39ClN4O5S and a molecular weight of 591.17 g/mol. Its IUPAC name is N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176826690
• Molecular Formula: C29H39ClN4O5S
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.23
• IUPAC Name: N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)c(OCCCCl)c1
• InChI: InChI=1S/C29H39ClN4O5S/c1-17-24(40-16-32-17)19-8-9-20(23(12-19)39-11-5-10-30)14-31-27(37)22-13-21(35)15-34(22)28(38)25(29(2,3)4)33-26(36)18-6-7-18/h8-9,12,16,18,21-22,25,35H,5-7,10-11,13-15H2,1-4H3,(H,31,37)(H,33,36)/t21?,22?,25-/m1/s1
• InChIKey: QMXBEPZQWHZFAH-XUNZJTMSSA-N
• XLogP: 3.65
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.17
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176826690) is N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)c(OCCCCl)c1.

What is the InChIKey of N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QMXBEPZQWHZFAH-XUNZJTMSSA-N. The full InChI is InChI=1S/C29H39ClN4O5S/c1-17-24(40-16-32-17)19-8-9-20(23(12-19)39-11-5-10-30)14-31-27(37)22-13-21(35)15-34(22)28(38)25(29(2,3)4)33-26(36)18-6-7-18/h8-9,12,16,18,21-22,25,35H,5-7,10-11,13-15H2,1-4H3,(H,31,37)(H,33,36)/t21?,22?,25-/m1/s1.

What are the key properties of N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 591.17 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176826690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).