1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H26N2O4S — CID 71266733

About 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266733) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266733
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1snc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H26N2O4S/c1-18(20-6-4-3-5-7-20)35-28(34)30-25-19(2)36-31-26(25)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,18H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t18-/m1/s1
• InChIKey: LIVJLFAFKMOPEI-GOSISDBHSA-N
• XLogP: 7.21
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266733) is 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1snc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is LIVJLFAFKMOPEI-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-18(20-6-4-3-5-7-20)35-28(34)30-25-19(2)36-31-26(25)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,18H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t18-/m1/s1.

What are the key properties of 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).