methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C27H31N3O6S — CID 69259204

About methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 69259204) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
• PubChem CID: 69259204
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H31N3O6S/c1-18-6-10-21(11-7-18)37(34,35)30-15-14-28-27(33)24(30)17-25(31)29-23-5-3-4-20-16-19(8-12-22(20)23)9-13-26(32)36-2/h6-13,16,23-24H,3-5,14-15,17H2,1-2H3,(H,28,33)(H,29,31)/t23-,24-/m1/s1
• InChIKey: KMEMASXVSLZOEB-DNQXCXABSA-N
• XLogP: 2.25
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?

The IUPAC name of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 69259204) is methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?

The InChIKey is KMEMASXVSLZOEB-DNQXCXABSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-18-6-10-21(11-7-18)37(34,35)30-15-14-28-27(33)24(30)17-25(31)29-23-5-3-4-20-16-19(8-12-22(20)23)9-13-26(32)36-2/h6-13,16,23-24H,3-5,14-15,17H2,1-2H3,(H,28,33)(H,29,31)/t23-,24-/m1/s1.

What are the key properties of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?

methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 525.63 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 69259204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).