N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C49H66N8O5S — CID 166145203

About N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 166145203) has the molecular formula C49H66N8O5S and a molecular weight of 879.18 g/mol. Its IUPAC name is N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 166145203
• Molecular Formula: C49H66N8O5S
• Molecular Weight: 879.18 g/mol
• Exact Mass: 878.49
• IUPAC Name: N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)CCC[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C49H66N8O5S/c1-10-42(58)55-24-20-33(28-55)47(60)54(8)44(30(3)4)46(59)52-38-26-41-51-39(29-63-41)32-18-19-40-36(25-32)37(45(56(40)11-2)35-17-13-22-50-43(35)31(5)62-9)27-49(6,7)21-12-15-34-16-14-23-57(53-34)48(38)61/h10,13,17-19,22,25,29-31,33-34,38,44,53H,1,11-12,14-16,20-21,23-24,26-28H2,2-9H3,(H,52,59)/t31?,33?,34-,38?,44?/m1/s1
• InChIKey: OQPROYXRAYHBIW-OUVZELJPSA-N
• XLogP: 7.35
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.18
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 166145203) is N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)CCC[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is OQPROYXRAYHBIW-OUVZELJPSA-N. The full InChI is InChI=1S/C49H66N8O5S/c1-10-42(58)55-24-20-33(28-55)47(60)54(8)44(30(3)4)46(59)52-38-26-41-51-39(29-63-41)32-18-19-40-36(25-32)37(45(56(40)11-2)35-17-13-22-50-43(35)31(5)62-9)27-49(6,7)21-12-15-34-16-14-23-57(53-34)48(38)61/h10,13,17-19,22,25,29-31,33-34,38,44,53H,1,11-12,14-16,20-21,23-24,26-28H2,2-9H3,(H,52,59)/t31?,33?,34-,38?,44?/m1/s1.

What are the key properties of N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 879.18 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(13R)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).