2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide

C27H46N4O5S — CID 160765544

About 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide

2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide (PubChem CID 160765544) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
• PubChem CID: 160765544
• Molecular Formula: C27H46N4O5S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.32
• IUPAC Name: 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
• SMILES: COC1=CC(C)C(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)CC2CCC(CN3CCCC3)CC2)C(C)=C1
• InChI: InChI=1S/C27H46N4O5S/c1-20-14-24(36-5)15-21(2)27(20)37(34,35)30(4)19-25(32)28-16-26(33)29(3)17-22-8-10-23(11-9-22)18-31-12-6-7-13-31/h14-15,20,22-23,27H,6-13,16-19H2,1-5H3,(H,28,32)
• InChIKey: RYQFCHCOUFNXPR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?

The IUPAC name of 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide (CID 160765544) is 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide.

What is the SMILES notation for 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?

The canonical SMILES for 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide is COC1=CC(C)C(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)CC2CCC(CN3CCCC3)CC2)C(C)=C1.

What is the InChIKey of 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?

The InChIKey is RYQFCHCOUFNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-20-14-24(36-5)15-21(2)27(20)37(34,35)30(4)19-25(32)28-16-26(33)29(3)17-22-8-10-23(11-9-22)18-31-12-6-7-13-31/h14-15,20,22-23,27H,6-13,16-19H2,1-5H3,(H,28,32).

What are the key properties of 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide?

2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide has a molecular weight of 538.76 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 160765544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).