(1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide

C43H53N7O7S — CID 162764071

About (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 162764071) has the molecular formula C43H53N7O7S and a molecular weight of 812.01 g/mol. Its IUPAC name is (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 162764071
• Molecular Formula: C43H53N7O7S
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.37
• IUPAC Name: (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@H]1[C@@H]2CN(C)C(=O)[C@@H]21
• InChI: InChI=1S/C43H53N7O7S/c1-8-49-31-15-14-24-18-26(31)27(36(49)25-12-10-16-44-34(25)23(3)55-7)19-43(4,5)22-57-42(54)29-13-11-17-50(47-29)41(53)35(37(56-9-2)39-45-30(24)21-58-39)46-38(51)32-28-20-48(6)40(52)33(28)32/h10,12,14-16,18,21,23,28-29,32-33,35,37,47H,8-9,11,13,17,19-20,22H2,1-7H3,(H,46,51)/t23-,28-,29-,32-,33-,35-,37-/m0/s1
• InChIKey: KMXOJMJWKQVRTJ-KGUKJJAZSA-N
• XLogP: 5.07
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 162764071) is (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@H]1[C@@H]2CN(C)C(=O)[C@@H]21.

What is the InChIKey of (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is KMXOJMJWKQVRTJ-KGUKJJAZSA-N. The full InChI is InChI=1S/C43H53N7O7S/c1-8-49-31-15-14-24-18-26(31)27(36(49)25-12-10-16-44-34(25)23(3)55-7)19-43(4,5)22-57-42(54)29-13-11-17-50(47-29)41(53)35(37(56-9-2)39-45-30(24)21-58-39)46-38(51)32-28-20-48(6)40(52)33(28)32/h10,12,14-16,18,21,23,28-29,32-33,35,37,47H,8-9,11,13,17,19-20,22H2,1-7H3,(H,46,51)/t23-,28-,29-,32-,33-,35-,37-/m0/s1.

What are the key properties of (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide?

(1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 812.01 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-N-[(6S,7S,13S)-6-ethoxy-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-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 162764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).