N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C60H81F2N11O8 — CID 176790222

About N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 176790222) has the molecular formula C60H81F2N11O8 and a molecular weight of 1122.37 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 176790222
• Molecular Formula: C60H81F2N11O8
• Molecular Weight: 1122.37 g/mol
• Exact Mass: 1121.62
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4cc(C(F)F)cc(n4)-c4ccc5c(c4)c(c(-c4cc(N6CCN(C)CC6)cnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C60H81F2N11O8/c1-11-50(74)71-26-27-81-60(35-71)17-20-70(21-18-60)58(78)68(9)52(37(3)4)55(75)65-48-31-41-28-40(54(61)62)30-47(64-41)39-15-16-49-43(29-39)45(33-59(6,7)36-80-57(77)46-14-13-19-73(66-46)56(48)76)53(72(49)12-2)44-32-42(34-63-51(44)38(5)79-10)69-24-22-67(8)23-25-69/h11,15-16,28-30,32,34,37-38,46,48,52,54,66H,1,12-14,17-27,31,33,35-36H2,2-10H3,(H,65,75)/t38-,46-,48-,52-/m0/s1
• InChIKey: QGGSCESYKOZDFX-ZFDSWLDVSA-N
• XLogP: 6.79
• TPSA: 187.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.37
LogP ≤ 5	6.79
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-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 176790222) is N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4cc(C(F)F)cc(n4)-c4ccc5c(c4)c(c(-c4cc(N6CCN(C)CC6)cnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is QGGSCESYKOZDFX-ZFDSWLDVSA-N. The full InChI is InChI=1S/C60H81F2N11O8/c1-11-50(74)71-26-27-81-60(35-71)17-20-70(21-18-60)58(78)68(9)52(37(3)4)55(75)65-48-31-41-28-40(54(61)62)30-47(64-41)39-15-16-49-43(29-39)45(33-59(6,7)36-80-57(77)46-14-13-19-73(66-46)56(48)76)53(72(49)12-2)44-32-42(34-63-51(44)38(5)79-10)69-24-22-67(8)23-25-69/h11,15-16,28-30,32,34,37-38,46,48,52,54,66H,1,12-14,17-27,31,33,35-36H2,2-10H3,(H,65,75)/t38-,46-,48-,52-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 1122.37 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 176790222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).