(11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C27H32N4O3S — CID 170416938

About (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170416938) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170416938
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: Cc1cccc(CC2CC2)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC(C)C)CO2
• InChI: InChI=1S/C27H32N4O3S/c1-17(2)12-22-16-34-25-15-24(26-18(3)6-4-7-20(26)13-19-10-11-19)29-27(30-25)31-35(32,33)23-9-5-8-21(14-23)28-22/h4-9,14-15,17,19,22,28H,10-13,16H2,1-3H3,(H,29,30,31)/t22-/m1/s1
• InChIKey: YXHJYMGHJVIAQD-JOCHJYFZSA-N
• XLogP: 5.42
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170416938) is (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(CC2CC2)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)N[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is YXHJYMGHJVIAQD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17(2)12-22-16-34-25-15-24(26-18(3)6-4-7-20(26)13-19-10-11-19)29-27(30-25)31-35(32,33)23-9-5-8-21(14-23)28-22/h4-9,14-15,17,19,22,28H,10-13,16H2,1-3H3,(H,29,30,31)/t22-/m1/s1.

What are the key properties of (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 492.65 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-[2-(cyclopropylmethyl)-6-methylphenyl]-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170416938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).