2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide

C33H49N5O5S — CID 164780933

About 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide (PubChem CID 164780933) has the molecular formula C33H49N5O5S and a molecular weight of 627.85 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide
• PubChem CID: 164780933
• Molecular Formula: C33H49N5O5S
• Molecular Weight: 627.85 g/mol
• Exact Mass: 627.35
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(CCCCCCCC(N)=O)C(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C33H49N5O5S/c1-20(22-13-15-23(16-14-22)29-21(2)36-19-44-29)37-31(42)26-17-24(39)18-38(26)32(43)28(33(3,4)5)25(30(35)41)11-9-7-6-8-10-12-27(34)40/h13-16,19-20,24-26,28,39H,6-12,17-18H2,1-5H3,(H2,34,40)(H2,35,41)(H,37,42)/t20-,24+,25?,26-,28+/m0/s1
• InChIKey: UQHANGGYVWXOEU-JOIVQDRWSA-N
• XLogP: 4.24
• TPSA: 168.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.85
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide?

The IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide (CID 164780933) is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide.

What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide?

The canonical SMILES for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(CCCCCCCC(N)=O)C(N)=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide?

The InChIKey is UQHANGGYVWXOEU-JOIVQDRWSA-N. The full InChI is InChI=1S/C33H49N5O5S/c1-20(22-13-15-23(16-14-22)29-21(2)36-19-44-29)37-31(42)26-17-24(39)18-38(26)32(43)28(33(3,4)5)25(30(35)41)11-9-7-6-8-10-12-27(34)40/h13-16,19-20,24-26,28,39H,6-12,17-18H2,1-5H3,(H2,34,40)(H2,35,41)(H,37,42)/t20-,24+,25?,26-,28+/m0/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide?

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide has a molecular weight of 627.85 g/mol, XLogP of 4.24, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide is sourced from PubChem (CID 164780933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).