(2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid

C24H34ClN3O4S2 — CID 24802986

About (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid (PubChem CID 24802986) has the molecular formula C24H34ClN3O4S2 and a molecular weight of 528.14 g/mol. Its IUPAC name is (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid
• PubChem CID: 24802986
• Molecular Formula: C24H34ClN3O4S2
• Molecular Weight: 528.14 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid
• SMILES: Cc1nc(NCC2CCC(N[C@H](CC(C)C)C(=O)O)CC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H34ClN3O4S2/c1-14(2)11-20(23(29)30)28-18-8-5-16(6-9-18)13-26-24-27-15(3)22(33-24)17-7-10-19(25)21(12-17)34(4,31)32/h7,10,12,14,16,18,20,28H,5-6,8-9,11,13H2,1-4H3,(H,26,27)(H,29,30)/t16?,18?,20-/m1/s1
• InChIKey: ZZKHGCAZWRFYHC-OUNSHVDWSA-N
• XLogP: 5.24
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid (CID 24802986) is (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid is Cc1nc(NCC2CCC(N[C@H](CC(C)C)C(=O)O)CC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.

What is the InChIKey of (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid?

The InChIKey is ZZKHGCAZWRFYHC-OUNSHVDWSA-N. The full InChI is InChI=1S/C24H34ClN3O4S2/c1-14(2)11-20(23(29)30)28-18-8-5-16(6-9-18)13-26-24-27-15(3)22(33-24)17-7-10-19(25)21(12-17)34(4,31)32/h7,10,12,14,16,18,20,28H,5-6,8-9,11,13H2,1-4H3,(H,26,27)(H,29,30)/t16?,18?,20-/m1/s1.

What are the key properties of (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid?

(2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid has a molecular weight of 528.14 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]methyl]cyclohexyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24802986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).