cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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

C49H64FN7O8 — CID 176749452

About cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 176749452) has the molecular formula C49H64FN7O8 and a molecular weight of 898.09 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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: 176749452
• Molecular Formula: C49H64FN7O8
• Molecular Weight: 898.09 g/mol
• Exact Mass: 897.48
• IUPAC Name: cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1coc(n1)[C@@H](N1CC[C@@H](F)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H64FN7O8/c1-28-29(2)40(28)45(58)53-42-44(55-18-13-32(50)25-55)46-52-38(26-64-46)31-11-12-39-35(23-31)36(24-49(4,5)27-65-48(60)37-10-8-17-57(54-37)47(42)59)43(34-9-7-16-51-41(34)30(3)61-6)56(39)19-22-63-33-14-20-62-21-15-33/h7,9,11-12,16,23,26,28-30,32-33,37,40,42,44,54H,8,10,13-15,17-22,24-25,27H2,1-6H3,(H,53,58)/t28-,29+,30-,32+,37-,40?,42-,44-/m0/s1
• InChIKey: RQOIMQLEAMPTOL-JFXJNNRASA-N
• XLogP: 6.35
• TPSA: 162.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.09
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 176749452) is cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1coc(n1)[C@@H](N1CC[C@@H](F)C1)[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 RQOIMQLEAMPTOL-JFXJNNRASA-N. The full InChI is InChI=1S/C49H64FN7O8/c1-28-29(2)40(28)45(58)53-42-44(55-18-13-32(50)25-55)46-52-38(26-64-46)31-11-12-39-35(23-31)36(24-49(4,5)27-65-48(60)37-10-8-17-57(54-37)47(42)59)43(34-9-7-16-51-41(34)30(3)61-6)56(39)19-22-63-33-14-20-62-21-15-33/h7,9,11-12,16,23,26,28-30,32-33,37,40,42,44,54H,8,10,13-15,17-22,24-25,27H2,1-6H3,(H,53,58)/t28-,29+,30-,32+,37-,40?,42-,44-/m0/s1.

What are the key properties of cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 898.09 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(6S,7S,13S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-4,15-dioxa-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 176749452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).