[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid

C27H30ClN5O6S — CID 66852999

About [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid

[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid (PubChem CID 66852999) has the molecular formula C27H30ClN5O6S and a molecular weight of 588.09 g/mol. Its IUPAC name is [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid
• PubChem CID: 66852999
• Molecular Formula: C27H30ClN5O6S
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.16
• IUPAC Name: [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
• InChI: InChI=1S/C27H30ClN5O6S/c1-3-31(27(36)37)24(16-40(38,39)23-7-5-18-12-20(28)6-4-19(18)13-23)25(34)30-10-8-21(9-11-30)32-15-22-14-29-17(2)33(22)26(32)35/h4-7,12-14,21,24H,3,8-11,15-16H2,1-2H3,(H,36,37)/t24-/m1/s1
• InChIKey: DHMNDZLHBVQRDJ-XMMPIXPASA-N
• XLogP: 3.62
• TPSA: 133.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid?

The IUPAC name of [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid (CID 66852999) is [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid.

What is the SMILES notation for [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid?

The canonical SMILES for [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1.

What is the InChIKey of [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid?

The InChIKey is DHMNDZLHBVQRDJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30ClN5O6S/c1-3-31(27(36)37)24(16-40(38,39)23-7-5-18-12-20(28)6-4-19(18)13-23)25(34)30-10-8-21(9-11-30)32-15-22-14-29-17(2)33(22)26(32)35/h4-7,12-14,21,24H,3,8-11,15-16H2,1-2H3,(H,36,37)/t24-/m1/s1.

What are the key properties of [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid?

[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid has a molecular weight of 588.09 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 66852999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).