cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide

C45H58N6O8S2 — CID 164726543

About cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 164726543) has the molecular formula C45H58N6O8S2 and a molecular weight of 875.13 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 164726543
• Molecular Formula: C45H58N6O8S2
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.38
• IUPAC Name: cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCS(=O)(=O)CC1)-c1csc(n1)C[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/C45H58N6O8S2/c1-26-27(2)39(26)42(52)48-35-22-38-47-36(24-60-38)29-11-12-37-32(21-29)33(23-45(4,5)25-59-44(54)34-10-8-16-51(49-34)43(35)53)41(31-9-7-15-46-40(31)28(3)57-6)50(37)17-18-58-30-13-19-61(55,56)20-14-30/h7,9,11-12,15,21,24,26-28,30,34-35,39,49H,8,10,13-14,16-20,22-23,25H2,1-6H3,(H,48,52)/t26-,27+,28-,34-,35-,39?/m0/s1
• InChIKey: VZLJJQWVCBHKHS-BGVZMYBHSA-N
• XLogP: 5.68
• TPSA: 171.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 164726543) is cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCOC1CCS(=O)(=O)CC1)-c1csc(n1)C[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-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is VZLJJQWVCBHKHS-BGVZMYBHSA-N. The full InChI is InChI=1S/C45H58N6O8S2/c1-26-27(2)39(26)42(52)48-35-22-38-47-36(24-60-38)29-11-12-37-32(21-29)33(23-45(4,5)25-59-44(54)34-10-8-16-51(49-34)43(35)53)41(31-9-7-15-46-40(31)28(3)57-6)50(37)17-18-58-30-13-19-61(55,56)20-14-30/h7,9,11-12,15,21,24,26-28,30,34-35,39,49H,8,10,13-14,16-20,22-23,25H2,1-6H3,(H,48,52)/t26-,27+,28-,34-,35-,39?/m0/s1.

What are the key properties of cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 875.13 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(7S,13S)-21-[2-(1,1-dioxothian-4-yl)oxyethyl]-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).