(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-quinolin-2-ylcyclopropane-1-carboxamide

C50H57N7O6S — CID 162764007

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-quinolin-2-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-quinolin-2-ylcyclopropane-1-carboxamide (PubChem CID 162764007) has the molecular formula C50H57N7O6S and a molecular weight of 884.12 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-quinolin-2-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-quinolin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 162764007
• Molecular Formula: C50H57N7O6S
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.41
• 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-quinolin-2-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]1c1ccc2ccccc2n1
• InChI: InChI=1S/C50H57N7O6S/c1-8-56-39-21-19-31-24-33(39)34(44(56)32-15-12-22-51-42(32)29(4)61-7)25-50(5,6)27-63-49(60)37-17-13-23-57(55-37)48(59)43(45(62-9-2)47-53-38(31)26-64-47)54-46(58)41-28(3)40(41)36-20-18-30-14-10-11-16-35(30)52-36/h10-12,14-16,18-22,24,26,28-29,37,40-41,43,45,55H,8-9,13,17,23,25,27H2,1-7H3,(H,54,58)/t28-,29+,37+,40-,41+,43+,45+/m1/s1
• InChIKey: UOIMRDGPZYTGOB-HZUKXSOTSA-N
• XLogP: 8.34
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.12
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-quinolin-2-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-quinolin-2-ylcyclopropane-1-carboxamide (CID 162764007) 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-quinolin-2-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-quinolin-2-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-quinolin-2-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]1c1ccc2ccccc2n1.

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-quinolin-2-ylcyclopropane-1-carboxamide?

The InChIKey is UOIMRDGPZYTGOB-HZUKXSOTSA-N. The full InChI is InChI=1S/C50H57N7O6S/c1-8-56-39-21-19-31-24-33(39)34(44(56)32-15-12-22-51-42(32)29(4)61-7)25-50(5,6)27-63-49(60)37-17-13-23-57(55-37)48(59)43(45(62-9-2)47-53-38(31)26-64-47)54-46(58)41-28(3)40(41)36-20-18-30-14-10-11-16-35(30)52-36/h10-12,14-16,18-22,24,26,28-29,37,40-41,43,45,55H,8-9,13,17,23,25,27H2,1-7H3,(H,54,58)/t28-,29+,37+,40-,41+,43+,45+/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-quinolin-2-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-quinolin-2-ylcyclopropane-1-carboxamide has a molecular weight of 884.12 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-quinolin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 162764007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).