(11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C33H43N5O4S — CID 170418021

About (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 170418021) has the molecular formula C33H43N5O4S and a molecular weight of 605.81 g/mol. Its IUPAC name is (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 170418021
• Molecular Formula: C33H43N5O4S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.30
• IUPAC Name: (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N([C@@H](C)CC1(C)CC(N)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C33H43N5O4S/c1-20(2)13-26-19-42-29-15-28(30-21(3)9-7-10-22(30)4)35-32(36-29)37-43(40,41)27-12-8-11-24(14-27)31(39)38(26)23(5)16-33(6)17-25(34)18-33/h7-12,14-15,20,23,25-26H,13,16-19,34H2,1-6H3,(H,35,36,37)/t23-,25?,26+,33?/m0/s1
• InChIKey: BJNUURKCTJUVCF-GNCBCXGZSA-N
• XLogP: 5.72
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 170418021) is (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N([C@@H](C)CC1(C)CC(N)C1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is BJNUURKCTJUVCF-GNCBCXGZSA-N. The full InChI is InChI=1S/C33H43N5O4S/c1-20(2)13-26-19-42-29-15-28(30-21(3)9-7-10-22(30)4)35-32(36-29)37-43(40,41)27-12-8-11-24(14-27)31(39)38(26)23(5)16-33(6)17-25(34)18-33/h7-12,14-15,20,23,25-26H,13,16-19,34H2,1-6H3,(H,35,36,37)/t23-,25?,26+,33?/m0/s1.

What are the key properties of (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 605.81 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 170418021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).