3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C57H78F2N10O8 — CID 176790199

About 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 176790199) has the molecular formula C57H78F2N10O8 and a molecular weight of 1069.31 g/mol. Its IUPAC name is 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 176790199
• Molecular Formula: C57H78F2N10O8
• Molecular Weight: 1069.31 g/mol
• Exact Mass: 1068.60
• IUPAC Name: 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C(=O)/C=C/CN1CC(F)(F)C1)CO3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H78F2N10O8/c1-9-68-46-19-18-39-28-42(46)43(50(68)41-15-10-22-60-48(41)38(4)75-8)29-55(5,6)35-76-53(73)44-16-12-25-69(62-44)52(72)45(31-64-23-11-14-40(39)30-64)61-51(71)49(37(2)3)63(7)54(74)66-26-20-56(21-27-66)32-67(36-77-56)47(70)17-13-24-65-33-57(58,59)34-65/h10,13-15,17-19,22,28,37-38,44-45,49,62H,9,11-12,16,20-21,23-27,29-36H2,1-8H3,(H,61,71)/b17-13+/t38-,44-,45-,49-/m0/s1
• InChIKey: VZUSHPJFLXHNNJ-ALJYXOSOSA-N
• XLogP: 5.86
• TPSA: 174.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.31
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 176790199) is 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C(=O)/C=C/CN1CC(F)(F)C1)CO3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is VZUSHPJFLXHNNJ-ALJYXOSOSA-N. The full InChI is InChI=1S/C57H78F2N10O8/c1-9-68-46-19-18-39-28-42(46)43(50(68)41-15-10-22-60-48(41)38(4)75-8)29-55(5,6)35-76-53(73)44-16-12-25-69(62-44)52(72)45(31-64-23-11-14-40(39)30-64)61-51(71)49(37(2)3)63(7)54(74)66-26-20-56(21-27-66)32-67(36-77-56)47(70)17-13-24-65-33-57(58,59)34-65/h10,13-15,17-19,22,28,37-38,44-45,49,62H,9,11-12,16,20-21,23-27,29-36H2,1-8H3,(H,61,71)/b17-13+/t38-,44-,45-,49-/m0/s1.

What are the key properties of 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 1069.31 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 176790199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).