N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C52H71N9O7S2 — CID 162763366

About N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 162763366) has the molecular formula C52H71N9O7S2 and a molecular weight of 998.33 g/mol. Its IUPAC name is N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 162763366
• Molecular Formula: C52H71N9O7S2
• Molecular Weight: 998.33 g/mol
• Exact Mass: 997.49
• IUPAC Name: N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C1SC1NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C)CCO3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H71N9O7S2/c1-10-60-40-16-15-33-25-35(40)37(44(60)34-13-11-19-53-42(34)32(4)66-9)27-51(5,6)30-67-49(64)38-14-12-20-61(56-38)48(63)36(26-41-54-39(33)28-69-41)45-47(70-45)55-46(62)43(31(2)3)58(8)50(65)59-21-17-52(18-22-59)29-57(7)23-24-68-52/h11,13,15-16,19,25,28,31-32,36,38,43,45,47,56H,10,12,14,17-18,20-24,26-27,29-30H2,1-9H3,(H,55,62)/t32-,36+,38-,43-,45?,47?/m0/s1
• InChIKey: YBJRJXZKHBINJH-AFAPXVSGSA-N
• XLogP: 6.76
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.33
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 162763366) is N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C1SC1NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C)CCO3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is YBJRJXZKHBINJH-AFAPXVSGSA-N. The full InChI is InChI=1S/C52H71N9O7S2/c1-10-60-40-16-15-33-25-35(40)37(44(60)34-13-11-19-53-42(34)32(4)66-9)27-51(5,6)30-67-49(64)38-14-12-20-61(56-38)48(63)36(26-41-54-39(33)28-69-41)45-47(70-45)55-46(62)43(31(2)3)58(8)50(65)59-21-17-52(18-22-59)29-57(7)23-24-68-52/h11,13,15-16,19,25,28,31-32,36,38,43,45,47,56H,10,12,14,17-18,20-24,26-27,29-30H2,1-9H3,(H,55,62)/t32-,36+,38-,43-,45?,47?/m0/s1.

What are the key properties of N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 998.33 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[3-[(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]thiiran-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 162763366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).