(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid

C26H29Cl2N3O6S — CID 91157244

About (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid

(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 91157244) has the molecular formula C26H29Cl2N3O6S and a molecular weight of 582.51 g/mol. Its IUPAC name is (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
• PubChem CID: 91157244
• Molecular Formula: C26H29Cl2N3O6S
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.12
• IUPAC Name: (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
• SMILES: CN1CCC2(CC1)SC[C@@H](C(=O)N[C@@H](Cc1ccc(OCc3c(Cl)cccc3Cl)cc1)C(=O)O)N2C(=O)O
• InChI: InChI=1S/C26H29Cl2N3O6S/c1-30-11-9-26(10-12-30)31(25(35)36)22(15-38-26)23(32)29-21(24(33)34)13-16-5-7-17(8-6-16)37-14-18-19(27)3-2-4-20(18)28/h2-8,21-22H,9-15H2,1H3,(H,29,32)(H,33,34)(H,35,36)/t21-,22-/m0/s1
• InChIKey: RNGWBNHCKNYDKB-VXKWHMMOSA-N
• XLogP: 4.20
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid?

The IUPAC name of (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 91157244) is (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid?

The canonical SMILES for (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1CCC2(CC1)SC[C@@H](C(=O)N[C@@H](Cc1ccc(OCc3c(Cl)cccc3Cl)cc1)C(=O)O)N2C(=O)O.

What is the InChIKey of (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid?

The InChIKey is RNGWBNHCKNYDKB-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29Cl2N3O6S/c1-30-11-9-26(10-12-30)31(25(35)36)22(15-38-26)23(32)29-21(24(33)34)13-16-5-7-17(8-6-16)37-14-18-19(27)3-2-4-20(18)28/h2-8,21-22H,9-15H2,1H3,(H,29,32)(H,33,34)(H,35,36)/t21-,22-/m0/s1.

What are the key properties of (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid?

(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 582.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 91157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).