(2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane

C39H55F2N7O5S5 — CID 165001149

About (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane

(2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane (PubChem CID 165001149) has the molecular formula C39H55F2N7O5S5 and a molecular weight of 900.24 g/mol. Its IUPAC name is (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane
• PubChem CID: 165001149
• Molecular Formula: C39H55F2N7O5S5
• Molecular Weight: 900.24 g/mol
• Exact Mass: 899.28
• IUPAC Name: (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N1CC[C@H]1C(F)F)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S
• InChI: InChI=1S/C39H47F2N7O5S.4H2S/c1-6-46-30-12-11-23-17-25(30)26(34(46)24-9-7-14-42-33(24)22(2)52-5)19-39(3,4)21-53-37(50)27-10-8-15-48(45-27)36(49)28(18-32-43-29(23)20-54-32)44-38(51)47-16-13-31(47)35(40)41;;;;/h7,9,11-12,14,17,20,22,27-28,31,35,45H,6,8,10,13,15-16,18-19,21H2,1-5H3,(H,44,51);4*1H2/t22-,27-,28-,31-;;;;/m0..../s1
• InChIKey: IGSYAJMHUZYFGM-TTYDBMNJSA-N
• XLogP: 6.59
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.24
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane?

The IUPAC name of (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane (CID 165001149) is (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane.

What is the SMILES notation for (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane?

The canonical SMILES for (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N1CC[C@H]1C(F)F)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.

What is the InChIKey of (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane?

The InChIKey is IGSYAJMHUZYFGM-TTYDBMNJSA-N. The full InChI is InChI=1S/C39H47F2N7O5S.4H2S/c1-6-46-30-12-11-23-17-25(30)26(34(46)24-9-7-14-42-33(24)22(2)52-5)19-39(3,4)21-53-37(50)27-10-8-15-48(45-27)36(49)28(18-32-43-29(23)20-54-32)44-38(51)47-16-13-31(47)35(40)41;;;;/h7,9,11-12,14,17,20,22,27-28,31,35,45H,6,8,10,13,15-16,18-19,21H2,1-5H3,(H,44,51);4*1H2/t22-,27-,28-,31-;;;;/m0..../s1.

What are the key properties of (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane?

(2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane has a molecular weight of 900.24 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(difluoromethyl)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]azetidine-1-carboxamide;sulfane is sourced from PubChem (CID 165001149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).