(3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide

C50H63F3N8O7 — CID 171516342

About (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 171516342) has the molecular formula C50H63F3N8O7 and a molecular weight of 945.10 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 171516342
• Molecular Formula: C50H63F3N8O7
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.48
• IUPAC Name: (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cnn(C)c3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H63F3N8O7/c1-10-41(62)59-20-18-34(26-59)46(64)57(7)42(29(2)3)45(63)55-39-22-31-13-11-14-32(21-31)33-16-17-40-35(23-33)36(24-49(5,6)28-68-48(66)38-15-12-19-61(56-38)47(39)65)44(60(40)27-50(51,52)53)37-25-54-58(8)43(37)30(4)67-9/h10-11,13-14,16-17,21,23,25,29-30,34,38-39,42,56H,1,12,15,18-20,22,24,26-28H2,2-9H3,(H,55,63)/t30-,34-,38-,39?,42-/m0/s1
• InChIKey: VKSUCLLADPFFDX-OBYVFRPCSA-N
• XLogP: 6.14
• TPSA: 160.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 171516342) is (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cnn(C)c3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is VKSUCLLADPFFDX-OBYVFRPCSA-N. The full InChI is InChI=1S/C50H63F3N8O7/c1-10-41(62)59-20-18-34(26-59)46(64)57(7)42(29(2)3)45(63)55-39-22-31-13-11-14-32(21-31)33-16-17-40-35(23-33)36(24-49(5,6)28-68-48(66)38-15-12-19-61(56-38)47(39)65)44(60(40)27-50(51,52)53)37-25-54-58(8)43(37)30(4)67-9/h10-11,13-14,16-17,21,23,25,29-30,34,38-39,42,56H,1,12,15,18-20,22,24,26-28H2,2-9H3,(H,55,63)/t30-,34-,38-,39?,42-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 945.10 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 171516342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).