cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

C51H69N7O7S — CID 164726446

About cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 164726446) has the molecular formula C51H69N7O7S and a molecular weight of 924.22 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 164726446
• Molecular Formula: C51H69N7O7S
• Molecular Weight: 924.22 g/mol
• Exact Mass: 923.50
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(C4(C)C[C@H]5COC[C@@H](C4)N5C)cnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C
• InChI: InChI=1S/C51H69N7O7S/c1-11-57-40-16-15-31-18-35(40)37(44(57)36-19-32(23-52-42(36)30(5)62-10)51(8)20-33-24-63-25-34(21-51)56(33)9)22-50(6,7)27-65-49(61)38-14-13-17-58(55-38)48(60)43(54-46(59)41-28(3)29(41)4)45(64-12-2)47-53-39(31)26-66-47/h15-16,18-19,23,26,28-30,33-34,38,41,43,45,55H,11-14,17,20-22,24-25,27H2,1-10H3,(H,54,59)/t28-,29+,30-,33-,34+,38-,41?,43-,45-,51?/m0/s1
• InChIKey: CZTJOJPBLIDQBF-HBPGTBEYSA-N
• XLogP: 7.39
• TPSA: 149.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.22
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 164726446) is cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(C4(C)C[C@H]5COC[C@@H](C4)N5C)cnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is CZTJOJPBLIDQBF-HBPGTBEYSA-N. The full InChI is InChI=1S/C51H69N7O7S/c1-11-57-40-16-15-31-18-35(40)37(44(57)36-19-32(23-52-42(36)30(5)62-10)51(8)20-33-24-63-25-34(21-51)56(33)9)22-50(6,7)27-65-49(61)38-14-13-17-58(55-38)48(60)43(54-46(59)41-28(3)29(41)4)45(64-12-2)47-53-39(31)26-66-47/h15-16,18-19,23,26,28-30,33-34,38,41,43,45,55H,11-14,17,20-22,24-25,27H2,1-10H3,(H,54,59)/t28-,29+,30-,33-,34+,38-,41?,43-,45-,51?/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 924.22 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-20-[5-[(1S,5R)-7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-ethoxy-21-ethyl-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).