(2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide

C29H46N4O6S2 — CID 56978553

About (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide

(2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide (PubChem CID 56978553) has the molecular formula C29H46N4O6S2 and a molecular weight of 610.84 g/mol. Its IUPAC name is (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide
• PubChem CID: 56978553
• Molecular Formula: C29H46N4O6S2
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.29
• IUPAC Name: (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide
• SMILES: Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)[C@H](CO)NC2CCS(=O)(=O)CC2)C3(C)C)CC1
• InChI: InChI=1S/C29H46N4O6S2/c1-21-6-4-5-7-25(21)32-12-14-33(15-13-32)41(38,39)20-29-11-8-22(28(29,2)3)18-26(29)31-27(35)24(19-34)30-23-9-16-40(36,37)17-10-23/h4-7,22-24,26,30,34H,8-20H2,1-3H3,(H,31,35)/t22?,24-,26?,29?/m0/s1
• InChIKey: OWDRSAOTRDEWEE-WXIQDHQGSA-N
• XLogP: 1.29
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide?

The IUPAC name of (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide (CID 56978553) is (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide?

The canonical SMILES for (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)[C@H](CO)NC2CCS(=O)(=O)CC2)C3(C)C)CC1.

What is the InChIKey of (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide?

The InChIKey is OWDRSAOTRDEWEE-WXIQDHQGSA-N. The full InChI is InChI=1S/C29H46N4O6S2/c1-21-6-4-5-7-25(21)32-12-14-33(15-13-32)41(38,39)20-29-11-8-22(28(29,2)3)18-26(29)31-27(35)24(19-34)30-23-9-16-40(36,37)17-10-23/h4-7,22-24,26,30,34H,8-20H2,1-3H3,(H,31,35)/t22?,24-,26?,29?/m0/s1.

What are the key properties of (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide?

(2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide has a molecular weight of 610.84 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide is sourced from PubChem (CID 56978553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).