7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

C42H66N8O6S — CID 163367518

About 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 163367518) has the molecular formula C42H66N8O6S and a molecular weight of 811.11 g/mol. Its IUPAC name is 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• PubChem CID: 163367518
• Molecular Formula: C42H66N8O6S
• Molecular Weight: 811.11 g/mol
• Exact Mass: 810.48
• IUPAC Name: 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• SMILES: CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC(=O)C2NC(SC2(C)C)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C42H66N8O6S/c1-20(2)17-28-36(52)46-31(22(5)6)38(54)47-32(23(7)8)39(55)49-33(24(9)10)41-50-34(42(11,12)57-41)40(56)48-30(21(3)4)37(53)45-29(35(51)44-28)18-25-19-43-27-16-14-13-15-26(25)27/h13-16,19-24,28-34,41,43,50H,17-18H2,1-12H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,56)(H,49,55)
• InChIKey: GVCQFHDCAMFAAV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 202.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.11
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The IUPAC name of 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 163367518) is 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The canonical SMILES for 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)C)NC(=O)C2NC(SC2(C)C)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O.

What is the InChIKey of 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The InChIKey is GVCQFHDCAMFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N8O6S/c1-20(2)17-28-36(52)46-31(22(5)6)38(54)47-32(23(7)8)39(55)49-33(24(9)10)41-50-34(42(11,12)57-41)40(56)48-30(21(3)4)37(53)45-29(35(51)44-28)18-25-19-43-27-16-14-13-15-26(25)27/h13-16,19-24,28-34,41,43,50H,17-18H2,1-12H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,56)(H,49,55).

What are the key properties of 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone has a molecular weight of 811.11 g/mol, XLogP of 3.11, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1H-indol-3-ylmethyl)-22,22-dimethyl-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 163367518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).