trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide

C46H61N7O6S — CID 162764191

About trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide (PubChem CID 162764191) has the molecular formula C46H61N7O6S and a molecular weight of 840.10 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide
• PubChem CID: 162764191
• Molecular Formula: C46H61N7O6S
• Molecular Weight: 840.10 g/mol
• Exact Mass: 839.44
• IUPAC Name: trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](OCC1CCN(C)CC1)[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H61N7O6S/c1-8-52-37-14-13-30-22-33(37)34(40(52)31-11-9-17-47-38(31)28(3)57-7)23-46(4,5)26-59-45(56)35-12-10-18-53(50-35)44(55)39(49-42(54)32-21-27(32)2)41(43-48-36(30)25-60-43)58-24-29-15-19-51(6)20-16-29/h9,11,13-14,17,22,25,27-29,32,35,39,41,50H,8,10,12,15-16,18-21,23-24,26H2,1-7H3,(H,49,54)/t27-,28-,32-,35-,39-,41-/m0/s1
• InChIKey: GOGJBHRXYCSSGI-GOXPMJFISA-N
• XLogP: 6.72
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.10
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide (CID 162764191) is trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](OCC1CCN(C)CC1)[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide?

The InChIKey is GOGJBHRXYCSSGI-GOXPMJFISA-N. The full InChI is InChI=1S/C46H61N7O6S/c1-8-52-37-14-13-30-22-33(37)34(40(52)31-11-9-17-47-38(31)28(3)57-7)23-46(4,5)26-59-45(56)35-12-10-18-53(50-35)44(55)39(49-42(54)32-21-27(32)2)41(43-48-36(30)25-60-43)58-24-29-15-19-51(6)20-16-29/h9,11,13-14,17,22,25,27-29,32,35,39,41,50H,8,10,12,15-16,18-21,23-24,26H2,1-7H3,(H,49,54)/t27-,28-,32-,35-,39-,41-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide has a molecular weight of 840.10 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-[(1-methylpiperidin-4-yl)methoxy]-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-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 162764191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).