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

C26H29N3O6S — CID 69257138

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

(E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 69257138) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
• PubChem CID: 69257138
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(/C=C/C(=O)O)ccc32)cc1
• InChI: InChI=1S/C26H29N3O6S/c1-17-5-9-20(10-6-17)36(34,35)29-14-13-27-26(33)23(29)16-24(30)28-22-4-2-3-19-15-18(7-11-21(19)22)8-12-25(31)32/h5-12,15,22-23H,2-4,13-14,16H2,1H3,(H,27,33)(H,28,30)(H,31,32)/b12-8+/t22-,23-/m1/s1
• InChIKey: NKKKPIMWJKKIKC-MMWBQQKGSA-N
• XLogP: 2.17
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (CID 69257138) is (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(/C=C/C(=O)O)ccc32)cc1.

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

The InChIKey is NKKKPIMWJKKIKC-MMWBQQKGSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-17-5-9-20(10-6-17)36(34,35)29-14-13-27-26(33)23(29)16-24(30)28-22-4-2-3-19-15-18(7-11-21(19)22)8-12-25(31)32/h5-12,15,22-23H,2-4,13-14,16H2,1H3,(H,27,33)(H,28,30)(H,31,32)/b12-8+/t22-,23-/m1/s1.

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

(E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 511.60 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).