N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C56H79N9O9S — CID 166115831

About N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 166115831) has the molecular formula C56H79N9O9S and a molecular weight of 1054.37 g/mol. Its IUPAC name is N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 166115831
• Molecular Formula: C56H79N9O9S
• Molecular Weight: 1054.37 g/mol
• Exact Mass: 1053.57
• IUPAC Name: N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)NC3SCC34C[C@H]3CN(CCO3)c3ccc5c(c3)c(c(-c3cccnc3[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C4=O)C(C)C)CC2)OC1(C)C
• InChI: InChI=1S/C56H79N9O9S/c1-12-44(66)64-32-55(74-54(64,8)9)20-24-61(25-21-55)52(70)60(10)46(35(3)4)48(67)58-50-56(34-75-50)29-38-31-62(26-27-72-38)37-18-19-43-40(28-37)41(47(63(43)13-2)39-16-14-22-57-45(39)36(5)71-11)30-53(6,7)33-73-49(68)42-17-15-23-65(59-42)51(56)69/h12,14,16,18-19,22,28,35-36,38,42,46,50,59H,1,13,15,17,20-21,23-27,29-34H2,2-11H3,(H,58,67)/t36-,38-,42-,46-,50?,56?/m0/s1
• InChIKey: JRWNQSWMTUJVOY-XIBQVKAGSA-N
• XLogP: 6.51
• TPSA: 180.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.37
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 166115831) is N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)NC3SCC34C[C@H]3CN(CCO3)c3ccc5c(c3)c(c(-c3cccnc3[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C4=O)C(C)C)CC2)OC1(C)C.

What is the InChIKey of N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is JRWNQSWMTUJVOY-XIBQVKAGSA-N. The full InChI is InChI=1S/C56H79N9O9S/c1-12-44(66)64-32-55(74-54(64,8)9)20-24-61(25-21-55)52(70)60(10)46(35(3)4)48(67)58-50-56(34-75-50)29-38-31-62(26-27-72-38)37-18-19-43-40(28-37)41(47(63(43)13-2)39-16-14-22-57-45(39)36(5)71-11)30-53(6,7)33-73-49(68)42-17-15-23-65(59-42)51(56)69/h12,14,16,18-19,22,28,35-36,38,42,46,50,59H,1,13,15,17,20-21,23-27,29-34H2,2-11H3,(H,58,67)/t36-,38-,42-,46-,50?,56?/m0/s1.

What are the key properties of N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 1054.37 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(6S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxospiro[5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraene-8,3'-thietane]-2'-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2,2-trimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 166115831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).