N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide

C53H72N8O7S — CID 177219624

About N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide

N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide (PubChem CID 177219624) has the molecular formula C53H72N8O7S and a molecular weight of 965.27 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide
• PubChem CID: 177219624
• Molecular Formula: C53H72N8O7S
• Molecular Weight: 965.27 g/mol
• Exact Mass: 964.52
• IUPAC Name: N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3(CCC(C(=O)C4COC4)C3)C1)C(=O)N1CCCC(CCOCC(C)(C)C2)N1
• InChI: InChI=1S/C53H72N8O7S/c1-9-60-43-15-14-34-22-39(43)40(47(60)38-13-10-19-54-45(38)33(4)66-8)25-52(5,6)31-67-21-17-37-12-11-20-61(57-37)50(64)41(23-44-55-42(34)28-69-44)56-49(63)46(32(2)3)58(7)51(65)59-29-53(30-59)18-16-35(24-53)48(62)36-26-68-27-36/h10,13-15,19,22,28,32-33,35-37,41,46,57H,9,11-12,16-18,20-21,23-27,29-31H2,1-8H3,(H,56,63)/t33-,35?,37?,41-,46-/m0/s1
• InChIKey: UMYMYPIHIRAYEQ-HSOHNLSWSA-N
• XLogP: 7.46
• TPSA: 160.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.27
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide (CID 177219624) is N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3(CCC(C(=O)C4COC4)C3)C1)C(=O)N1CCCC(CCOCC(C)(C)C2)N1.

What is the InChIKey of N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide?

The InChIKey is UMYMYPIHIRAYEQ-HSOHNLSWSA-N. The full InChI is InChI=1S/C53H72N8O7S/c1-9-60-43-15-14-34-22-39(43)40(47(60)38-13-10-19-54-45(38)33(4)66-8)25-52(5,6)31-67-21-17-37-12-11-20-61(57-37)50(64)41(23-44-55-42(34)28-69-44)56-49(63)46(32(2)3)58(7)51(65)59-29-53(30-59)18-16-35(24-53)48(62)36-26-68-27-36/h10,13-15,19,22,28,32-33,35-37,41,46,57H,9,11-12,16-18,20-21,23-27,29-31H2,1-8H3,(H,56,63)/t33-,35?,37?,41-,46-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide?

N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide has a molecular weight of 965.27 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-8-oxo-16-oxa-4-thia-9,22,28,29-tetrazapentacyclo[18.5.2.12,5.19,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(oxetane-3-carbonyl)-2-azaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 177219624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).