(2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H43N5O5S — CID 138694035

About (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138694035) has the molecular formula C30H43N5O5S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138694035
• Molecular Formula: C30H43N5O5S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.30
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCC2CNC2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H43N5O5S/c1-19-26(41-18-33-19)22-9-7-20(8-10-22)15-32-28(38)24-12-23(36)16-35(24)29(39)27(30(2,3)4)34-25(37)17-40-11-5-6-21-13-31-14-21/h7-10,18,21,23-24,27,31,36H,5-6,11-17H2,1-4H3,(H,32,38)(H,34,37)/t23-,24+,27-/m1/s1
• InChIKey: URVFYVOYVGKGTM-ONBPZOJHSA-N
• XLogP: 2.24
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138694035) is (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCC2CNC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is URVFYVOYVGKGTM-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H43N5O5S/c1-19-26(41-18-33-19)22-9-7-20(8-10-22)15-32-28(38)24-12-23(36)16-35(24)29(39)27(30(2,3)4)34-25(37)17-40-11-5-6-21-13-31-14-21/h7-10,18,21,23-24,27,31,36H,5-6,11-17H2,1-4H3,(H,32,38)(H,34,37)/t23-,24+,27-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 585.77 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138694035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).