10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid

C32H48N4O6S — CID 163374017

About 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid

10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid (PubChem CID 163374017) has the molecular formula C32H48N4O6S and a molecular weight of 616.83 g/mol. Its IUPAC name is 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
• PubChem CID: 163374017
• Molecular Formula: C32H48N4O6S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.33
• IUPAC Name: 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(O)C2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H48N4O6S/c1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h13-16,20,24-25,29-30,33,37,41H,5-12,17-19H2,1-4H3,(H,35,38)(H,39,40)/t24-,25?,29?,30?/m1/s1
• InChIKey: PENOPOSXRMZUCB-DXLSIUBMSA-N
• XLogP: 4.22
• TPSA: 152.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?

The IUPAC name of 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid (CID 163374017) is 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid.

What is the SMILES notation for 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?

The canonical SMILES for 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid is Cc1ncsc1-c1ccc(CNC(O)C2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?

The InChIKey is PENOPOSXRMZUCB-DXLSIUBMSA-N. The full InChI is InChI=1S/C32H48N4O6S/c1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h13-16,20,24-25,29-30,33,37,41H,5-12,17-19H2,1-4H3,(H,35,38)(H,39,40)/t24-,25?,29?,30?/m1/s1.

What are the key properties of 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid?

10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid has a molecular weight of 616.83 g/mol, XLogP of 4.22, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid is sourced from PubChem (CID 163374017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).