(2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C30H42BrN3O4S — CID 135390085

About (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390085) has the molecular formula C30H42BrN3O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135390085
• Molecular Formula: C30H42BrN3O4S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 619.21
• IUPAC Name: (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCCCCBr)C(C)(C)C)cc1
• InChI: InChI=1S/C30H42BrN3O4S/c1-19-14-16-39-26(19)22-12-10-21(11-13-22)20(2)32-28(37)24-17-23(35)18-34(24)29(38)27(30(3,4)5)33-25(36)9-7-6-8-15-31/h10-14,16,20,23-24,27,35H,6-9,15,17-18H2,1-5H3,(H,32,37)(H,33,36)/t20-,23+,24-,27-/m0/s1
• InChIKey: DXGYSJZEALUMSD-YQJHKJFNSA-N
• XLogP: 5.35
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390085) is (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCCCCBr)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DXGYSJZEALUMSD-YQJHKJFNSA-N. The full InChI is InChI=1S/C30H42BrN3O4S/c1-19-14-16-39-26(19)22-12-10-21(11-13-22)20(2)32-28(37)24-17-23(35)18-34(24)29(38)27(30(3,4)5)33-25(36)9-7-6-8-15-31/h10-14,16,20,23-24,27,35H,6-9,15,17-18H2,1-5H3,(H,32,37)(H,33,36)/t20-,23+,24-,27-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135390085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).