1-cyano-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]cyclobutane-1-carboxamide;sulfane

C40H53N7O5S4 — CID 165075475

About 1-cyano-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]cyclobutane-1-carboxamide;sulfane

1-cyano-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]cyclobutane-1-carboxamide;sulfane (PubChem CID 165075475) has the molecular formula C40H53N7O5S4 and a molecular weight of 840.18 g/mol. Its IUPAC name is 1-cyano-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]cyclobutane-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: 1-cyano-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]cyclobutane-1-carboxamide;sulfane
• PubChem CID: 165075475
• Molecular Formula: C40H53N7O5S4
• Molecular Weight: 840.18 g/mol
• Exact Mass: 839.30
• IUPAC Name: 1-cyano-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]cyclobutane-1-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1(C#N)CCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S
• InChI: InChI=1S/C40H47N7O5S.3H2S/c1-6-46-32-13-12-25-18-27(32)28(35(46)26-10-7-16-42-34(26)24(2)51-5)20-39(3,4)23-52-37(49)29-11-8-17-47(45-29)36(48)30(19-33-43-31(25)21-53-33)44-38(50)40(22-41)14-9-15-40;;;/h7,10,12-13,16,18,21,24,29-30,45H,6,8-9,11,14-15,17,19-20,23H2,1-5H3,(H,44,50);3*1H2/t24-,29-,30-;;;/m0.../s1
• InChIKey: UFTUNYJZXLFGBN-FCSJSRAFSA-N
• XLogP: 6.23
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.18
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyano-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]cyclobutane-1-carboxamide;sulfane?

The IUPAC name of 1-cyano-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]cyclobutane-1-carboxamide;sulfane (CID 165075475) is 1-cyano-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]cyclobutane-1-carboxamide;sulfane.

What is the SMILES notation for 1-cyano-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]cyclobutane-1-carboxamide;sulfane?

The canonical SMILES for 1-cyano-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]cyclobutane-1-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1(C#N)CCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.

What is the InChIKey of 1-cyano-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]cyclobutane-1-carboxamide;sulfane?

The InChIKey is UFTUNYJZXLFGBN-FCSJSRAFSA-N. The full InChI is InChI=1S/C40H47N7O5S.3H2S/c1-6-46-32-13-12-25-18-27(32)28(35(46)26-10-7-16-42-34(26)24(2)51-5)20-39(3,4)23-52-37(49)29-11-8-17-47(45-29)36(48)30(19-33-43-31(25)21-53-33)44-38(50)40(22-41)14-9-15-40;;;/h7,10,12-13,16,18,21,24,29-30,45H,6,8-9,11,14-15,17,19-20,23H2,1-5H3,(H,44,50);3*1H2/t24-,29-,30-;;;/m0.../s1.

What are the key properties of 1-cyano-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]cyclobutane-1-carboxamide;sulfane?

1-cyano-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]cyclobutane-1-carboxamide;sulfane has a molecular weight of 840.18 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-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]cyclobutane-1-carboxamide;sulfane is sourced from PubChem (CID 165075475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).