[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid

C26H37N3O4S — CID 69235775

About [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid (PubChem CID 69235775) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
• PubChem CID: 69235775
• Molecular Formula: C26H37N3O4S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.25
• IUPAC Name: [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
• SMILES: CCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(CC1(Cc2nc(C)cs2)CCC1)C(=O)O
• InChI: InChI=1S/C26H37N3O4S/c1-4-5-12-21(23(30)24(31)28-19(3)20-10-7-6-8-11-20)29(25(32)33)17-26(13-9-14-26)15-22-27-18(2)16-34-22/h6-8,10-11,16,19,21,23,30H,4-5,9,12-15,17H2,1-3H3,(H,28,31)(H,32,33)/t19-,21+,23?/m1/s1
• InChIKey: NGCNVYLUQQZNBM-SZUFIYSYSA-N
• XLogP: 4.94
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid?

The IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid (CID 69235775) is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid.

What is the SMILES notation for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid?

The canonical SMILES for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid is CCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(CC1(Cc2nc(C)cs2)CCC1)C(=O)O.

What is the InChIKey of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid?

The InChIKey is NGCNVYLUQQZNBM-SZUFIYSYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-4-5-12-21(23(30)24(31)28-19(3)20-10-7-6-8-11-20)29(25(32)33)17-26(13-9-14-26)15-22-27-18(2)16-34-22/h6-8,10-11,16,19,21,23,30H,4-5,9,12-15,17H2,1-3H3,(H,28,31)(H,32,33)/t19-,21+,23?/m1/s1.

What are the key properties of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid?

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid has a molecular weight of 487.67 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid is sourced from PubChem (CID 69235775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).