(2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide

C40H50N6O7S — CID 164726406

About (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide

(2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 164726406) has the molecular formula C40H50N6O7S and a molecular weight of 758.94 g/mol. Its IUPAC name is (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide
• PubChem CID: 164726406
• Molecular Formula: C40H50N6O7S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.35
• IUPAC Name: (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H]1OCCO[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C40H50N6O7S/c1-7-45-32-13-12-25-18-27(32)28(35(45)26-10-8-14-41-34(26)23(2)50-6)20-40(4,5)22-53-39(49)29-11-9-15-46(44-29)38(48)30(19-33-42-31(25)21-54-33)43-37(47)36-24(3)51-16-17-52-36/h8,10,12-14,18,21,23-24,29-30,36,44H,7,9,11,15-17,19-20,22H2,1-6H3,(H,43,47)/t23-,24+,29-,30-,36+/m0/s1
• InChIKey: MGOAMSMAPAILQP-FRSVYHHPSA-N
• XLogP: 5.01
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide?

The IUPAC name of (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide (CID 164726406) is (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@@H]1OCCO[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide?

The InChIKey is MGOAMSMAPAILQP-FRSVYHHPSA-N. The full InChI is InChI=1S/C40H50N6O7S/c1-7-45-32-13-12-25-18-27(32)28(35(45)26-10-8-14-41-34(26)23(2)50-6)20-40(4,5)22-53-39(49)29-11-9-15-46(44-29)38(48)30(19-33-42-31(25)21-54-33)43-37(47)36-24(3)51-16-17-52-36/h8,10,12-14,18,21,23-24,29-30,36,44H,7,9,11,15-17,19-20,22H2,1-6H3,(H,43,47)/t23-,24+,29-,30-,36+/m0/s1.

What are the key properties of (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide?

(2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 758.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(7S,13S)-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]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 164726406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).