(2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide

C50H67N7O8S — CID 176749706

About (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide

(2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide (PubChem CID 176749706) has the molecular formula C50H67N7O8S and a molecular weight of 926.19 g/mol. Its IUPAC name is (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide
• PubChem CID: 176749706
• Molecular Formula: C50H67N7O8S
• Molecular Weight: 926.19 g/mol
• Exact Mass: 925.48
• IUPAC Name: (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1OC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H67N7O8S/c1-30-27-63-44(30)45(58)53-41-43(55-18-8-9-19-55)46-52-38(28-66-46)32-14-15-39-35(24-32)36(26-49(3,4)29-64-48(60)37-13-11-20-57(54-37)47(41)59)42(34-12-10-17-51-40(34)31(2)61-7)56(39)21-23-62-33-16-22-65-50(5,6)25-33/h10,12,14-15,17,24,28,30-31,33,37,41,43-44,54H,8-9,11,13,16,18-23,25-27,29H2,1-7H3,(H,53,58)/t30-,31-,33-,37-,41-,43-,44+/m0/s1
• InChIKey: VOZUICLRUKYEOR-ZYCXNWDISA-N
• XLogP: 6.79
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.19
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide?

The IUPAC name of (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide (CID 176749706) is (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1OC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide?

The InChIKey is VOZUICLRUKYEOR-ZYCXNWDISA-N. The full InChI is InChI=1S/C50H67N7O8S/c1-30-27-63-44(30)45(58)53-41-43(55-18-8-9-19-55)46-52-38(28-66-46)32-14-15-39-35(24-32)36(26-49(3,4)29-64-48(60)37-13-11-20-57(54-37)47(41)59)42(34-12-10-17-51-40(34)31(2)61-7)56(39)21-23-62-33-16-22-65-50(5,6)25-33/h10,12,14-15,17,24,28,30-31,33,37,41,43-44,54H,8-9,11,13,16,18-23,25-27,29H2,1-7H3,(H,53,58)/t30-,31-,33-,37-,41-,43-,44+/m0/s1.

What are the key properties of (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide?

(2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide has a molecular weight of 926.19 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(6S,7S,13S)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-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-methyloxetane-2-carboxamide is sourced from PubChem (CID 176749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).