(1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide

C45H54N8O6S — CID 164726209

About (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide

(1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide (PubChem CID 164726209) has the molecular formula C45H54N8O6S and a molecular weight of 835.04 g/mol. Its IUPAC name is (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 164726209
• Molecular Formula: C45H54N8O6S
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.39
• IUPAC Name: (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-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](C)[C@@H]1c1ccncn1
• InChI: InChI=1S/C45H54N8O6S/c1-8-52-34-15-14-27-20-29(34)30(39(52)28-12-10-17-47-37(28)26(4)57-7)21-45(5,6)23-59-44(56)32-13-11-19-53(51-32)43(55)38(40(58-9-2)42-49-33(27)22-60-42)50-41(54)36-25(3)35(36)31-16-18-46-24-48-31/h10,12,14-18,20,22,24-26,32,35-36,38,40,51H,8-9,11,13,19,21,23H2,1-7H3,(H,50,54)/t25-,26+,32+,35-,36+,38+,40+/m1/s1
• InChIKey: HWKWGYMAWIPYFI-UUWNQLNQSA-N
• XLogP: 6.58
• TPSA: 162.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide (CID 164726209) is (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-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](C)[C@@H]1c1ccncn1.

What is the InChIKey of (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

The InChIKey is HWKWGYMAWIPYFI-UUWNQLNQSA-N. The full InChI is InChI=1S/C45H54N8O6S/c1-8-52-34-15-14-27-20-29(34)30(39(52)28-12-10-17-47-37(28)26(4)57-7)21-45(5,6)23-59-44(56)32-13-11-19-53(51-32)43(55)38(40(58-9-2)42-49-33(27)22-60-42)50-41(54)36-25(3)35(36)31-16-18-46-24-48-31/h10,12,14-18,20,22,24-26,32,35-36,38,40,51H,8-9,11,13,19,21,23H2,1-7H3,(H,50,54)/t25-,26+,32+,35-,36+,38+,40+/m1/s1.

What are the key properties of (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide?

(1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-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]-2-methyl-3-pyrimidin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).