12-[[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]amino]-12-oxododecanoic acid

C35H52N4O6S — CID 155047592

About 12-[[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]amino]-12-oxododecanoic acid

12-[[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]amino]-12-oxododecanoic acid (PubChem CID 155047592) has the molecular formula C35H52N4O6S and a molecular weight of 656.89 g/mol. Its IUPAC name is 12-[[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]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[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]amino]-12-oxododecanoic acid
• PubChem CID: 155047592
• Molecular Formula: C35H52N4O6S
• Molecular Weight: 656.89 g/mol
• Exact Mass: 656.36
• IUPAC Name: 12-[[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]amino]-12-oxododecanoic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H52N4O6S/c1-23(25-16-18-26(19-17-25)31-24(2)36-22-46-31)37-33(44)28-20-27(40)21-39(28)34(45)32(35(3,4)5)38-29(41)14-12-10-8-6-7-9-11-13-15-30(42)43/h16-19,22-23,27-28,32,40H,6-15,20-21H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)/t23-,27+,28-,32?/m0/s1
• InChIKey: SMAGYSSPGGPPPY-HZYUYXMWSA-N
• XLogP: 5.77
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.89
LogP ≤ 5	5.77
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 12-[[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]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[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]amino]-12-oxododecanoic acid (CID 155047592) is 12-[[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]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[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]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[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]amino]-12-oxododecanoic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 12-[[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]amino]-12-oxododecanoic acid?

The InChIKey is SMAGYSSPGGPPPY-HZYUYXMWSA-N. The full InChI is InChI=1S/C35H52N4O6S/c1-23(25-16-18-26(19-17-25)31-24(2)36-22-46-31)37-33(44)28-20-27(40)21-39(28)34(45)32(35(3,4)5)38-29(41)14-12-10-8-6-7-9-11-13-15-30(42)43/h16-19,22-23,27-28,32,40H,6-15,20-21H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)/t23-,27+,28-,32?/m0/s1.

What are the key properties of 12-[[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]amino]-12-oxododecanoic acid?

12-[[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]amino]-12-oxododecanoic acid has a molecular weight of 656.89 g/mol, XLogP of 5.77, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[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]amino]-12-oxododecanoic acid is sourced from PubChem (CID 155047592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).