(1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

C44H51N7O5S — CID 164726281

About (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

(1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 164726281) has the molecular formula C44H51N7O5S and a molecular weight of 790.00 g/mol. Its IUPAC name is (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 164726281
• Molecular Formula: C44H51N7O5S
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.37
• IUPAC Name: (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H](C)[C@@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H51N7O5S/c1-7-50-35-16-15-27-20-29(35)30(40(50)28-12-10-18-46-39(28)26(3)55-6)22-44(4,5)24-56-43(54)32-14-11-19-51(49-32)42(53)33(21-36-47-34(27)23-57-36)48-41(52)38-25(2)37(38)31-13-8-9-17-45-31/h8-10,12-13,15-18,20,23,25-26,32-33,37-38,49H,7,11,14,19,21-22,24H2,1-6H3,(H,48,52)/t25-,26-,32-,33-,37+,38-/m0/s1
• InChIKey: ODHPKDPQCFCQOF-JGVDQOFLSA-N
• XLogP: 6.65
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 164726281) is (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H](C)[C@@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is ODHPKDPQCFCQOF-JGVDQOFLSA-N. The full InChI is InChI=1S/C44H51N7O5S/c1-7-50-35-16-15-27-20-29(35)30(40(50)28-12-10-18-46-39(28)26(3)55-6)22-44(4,5)24-56-43(54)32-14-11-19-51(49-32)42(53)33(21-36-47-34(27)23-57-36)48-41(52)38-25(2)37(38)31-13-8-9-17-45-31/h8-10,12-13,15-18,20,23,25-26,32-33,37-38,49H,7,11,14,19,21-22,24H2,1-6H3,(H,48,52)/t25-,26-,32-,33-,37+,38-/m0/s1.

What are the key properties of (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

(1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 790.00 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-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]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).