(2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane

C41H61N7O6S5 — CID 165051587

About (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane

(2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane (PubChem CID 165051587) has the molecular formula C41H61N7O6S5 and a molecular weight of 908.32 g/mol. Its IUPAC name is (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane
• PubChem CID: 165051587
• Molecular Formula: C41H61N7O6S5
• Molecular Weight: 908.32 g/mol
• Exact Mass: 907.33
• IUPAC Name: (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N1CC[C@H]1CCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S
• InChI: InChI=1S/C41H53N7O6S.4H2S/c1-7-46-34-13-12-26-20-29(34)30(37(46)28-10-8-16-42-36(28)25(2)53-6)22-41(3,4)24-54-39(50)31-11-9-17-48(45-31)38(49)32(21-35-43-33(26)23-55-35)44-40(51)47-18-14-27(47)15-19-52-5;;;;/h8,10,12-13,16,20,23,25,27,31-32,45H,7,9,11,14-15,17-19,21-22,24H2,1-6H3,(H,44,51);4*1H2/t25-,27-,31-,32-;;;;/m0..../s1
• InChIKey: PTATYMTYXRSYIU-TZJFHAOESA-N
• XLogP: 6.36
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.32
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane?

The IUPAC name of (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane (CID 165051587) is (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane.

What is the SMILES notation for (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane?

The canonical SMILES for (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N1CC[C@H]1CCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.

What is the InChIKey of (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane?

The InChIKey is PTATYMTYXRSYIU-TZJFHAOESA-N. The full InChI is InChI=1S/C41H53N7O6S.4H2S/c1-7-46-34-13-12-26-20-29(34)30(37(46)28-10-8-16-42-36(28)25(2)53-6)22-41(3,4)24-54-39(50)31-11-9-17-48(45-31)38(49)32(21-35-43-33(26)23-55-35)44-40(51)47-18-14-27(47)15-19-52-5;;;;/h8,10,12-13,16,20,23,25,27,31-32,45H,7,9,11,14-15,17-19,21-22,24H2,1-6H3,(H,44,51);4*1H2/t25-,27-,31-,32-;;;;/m0..../s1.

What are the key properties of (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane?

(2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane has a molecular weight of 908.32 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-(2-methoxyethyl)azetidine-1-carboxamide;sulfane is sourced from PubChem (CID 165051587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).