(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C52H64F3N7O8 — CID 167202224

About (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 167202224) has the molecular formula C52H64F3N7O8 and a molecular weight of 972.12 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 167202224
• Molecular Formula: C52H64F3N7O8
• Molecular Weight: 972.12 g/mol
• Exact Mass: 971.48
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@@H](OC)C(F)(F)F)n4CC)CC(C)(C)COC(=O)C[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C52H64F3N7O8/c1-9-42(64)60-20-17-33(28-60)49(67)59(7)45(30(3)4)48(66)57-40-23-31-21-34(24-36(63)22-31)32-15-16-41-38(25-32)39(27-51(5,6)29-70-43(65)26-35-13-12-19-62(58-35)50(40)68)46(61(41)10-2)37-14-11-18-56-44(37)47(69-8)52(53,54)55/h9,11,14-16,18,21-22,24-25,30,33,35,40,45,47,58,63H,1,10,12-13,17,19-20,23,26-29H2,2-8H3,(H,57,66)/t33-,35-,40-,45-,47+/m0/s1
• InChIKey: RVHWVWBYZZLWCP-XMRNLTTPSA-N
• XLogP: 6.90
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.12
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 167202224) is (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@@H](OC)C(F)(F)F)n4CC)CC(C)(C)COC(=O)C[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is RVHWVWBYZZLWCP-XMRNLTTPSA-N. The full InChI is InChI=1S/C52H64F3N7O8/c1-9-42(64)60-20-17-33(28-60)49(67)59(7)45(30(3)4)48(66)57-40-23-31-21-34(24-36(63)22-31)32-15-16-41-38(25-32)39(27-51(5,6)29-70-43(65)26-35-13-12-19-62(58-35)50(40)68)46(61(41)10-2)37-14-11-18-56-44(37)47(69-8)52(53,54)55/h9,11,14-16,18,21-22,24-25,30,33,35,40,45,47,58,63H,1,10,12-13,17,19-20,23,26-29H2,2-8H3,(H,57,66)/t33-,35-,40-,45-,47+/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 972.12 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-19,19-dimethyl-9,16-dioxo-22-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167202224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).