(2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane

C40H60N6O7S6 — CID 164985948

About (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane

(2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane (PubChem CID 164985948) has the molecular formula C40H60N6O7S6 and a molecular weight of 929.36 g/mol. Its IUPAC name is (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane
• PubChem CID: 164985948
• Molecular Formula: C40H60N6O7S6
• Molecular Weight: 929.36 g/mol
• Exact Mass: 928.28
• IUPAC Name: (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1OCCO[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.S
• InChI: InChI=1S/C40H50N6O7S.5H2S/c1-7-45-32-13-12-25-18-27(32)28(35(45)26-10-8-14-41-34(26)23(2)50-6)20-40(4,5)22-53-39(49)29-11-9-15-46(44-29)38(48)30(19-33-42-31(25)21-54-33)43-37(47)36-24(3)51-16-17-52-36;;;;;/h8,10,12-14,18,21,23-24,29-30,36,44H,7,9,11,15-17,19-20,22H2,1-6H3,(H,43,47);5*1H2/t23-,24-,29-,30-,36-;;;;;/m0...../s1
• InChIKey: GDWNWNCWGUGAMA-CTIUODSZSA-N
• XLogP: 5.57
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.36
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane?

The IUPAC name of (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane (CID 164985948) is (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane.

What is the SMILES notation for (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane?

The canonical SMILES for (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1OCCO[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.S.

What is the InChIKey of (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane?

The InChIKey is GDWNWNCWGUGAMA-CTIUODSZSA-N. The full InChI is InChI=1S/C40H50N6O7S.5H2S/c1-7-45-32-13-12-25-18-27(32)28(35(45)26-10-8-14-41-34(26)23(2)50-6)20-40(4,5)22-53-39(49)29-11-9-15-46(44-29)38(48)30(19-33-42-31(25)21-54-33)43-37(47)36-24(3)51-16-17-52-36;;;;;/h8,10,12-14,18,21,23-24,29-30,36,44H,7,9,11,15-17,19-20,22H2,1-6H3,(H,43,47);5*1H2/t23-,24-,29-,30-,36-;;;;;/m0...../s1.

What are the key properties of (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane?

(2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane has a molecular weight of 929.36 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-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]-3-methyl-1,4-dioxane-2-carboxamide;sulfane is sourced from PubChem (CID 164985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).