(3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C49H66F3N9O7 — CID 170077239

About (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170077239) has the molecular formula C49H66F3N9O7 and a molecular weight of 950.12 g/mol. Its IUPAC name is (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 170077239
• Molecular Formula: C49H66F3N9O7
• Molecular Weight: 950.12 g/mol
• Exact Mass: 949.50
• IUPAC Name: (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-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(C(=O)N[C@H]2Cc3cccc(c3)N3CCc4c(c(c(-c5cnn(C)c5[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C2=O)C3)C(C)C)C1
• InChI: InChI=1S/C49H66F3N9O7/c1-10-40(62)59-19-16-32(25-59)45(64)56(7)41(29(2)3)44(63)54-38-22-31-13-11-14-33(21-31)58-20-17-39-36(26-58)34(23-48(5,6)28-68-47(66)37-15-12-18-61(55-37)46(38)65)43(60(39)27-49(50,51)52)35-24-53-57(8)42(35)30(4)67-9/h10-11,13-14,21,24,29-30,32,37-38,41,55H,1,12,15-20,22-23,25-28H2,2-9H3,(H,54,63)/t30-,32-,37-,38-,41?/m0/s1
• InChIKey: VCKYBAOUYPYZOD-KRSQDEBWSA-N
• XLogP: 4.89
• TPSA: 163.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.12
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170077239) is (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-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-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-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(C(=O)N[C@H]2Cc3cccc(c3)N3CCc4c(c(c(-c5cnn(C)c5[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C2=O)C3)C(C)C)C1.

What is the InChIKey of (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is VCKYBAOUYPYZOD-KRSQDEBWSA-N. The full InChI is InChI=1S/C49H66F3N9O7/c1-10-40(62)59-19-16-32(25-59)45(64)56(7)41(29(2)3)44(63)54-38-22-31-13-11-14-33(21-31)58-20-17-39-36(26-58)34(23-48(5,6)28-68-47(66)37-15-12-18-61(55-37)46(38)65)43(60(39)27-49(50,51)52)35-24-53-57(8)42(35)30(4)67-9/h10-11,13-14,21,24,29-30,32,37-38,41,55H,1,12,15-20,22-23,25-28H2,2-9H3,(H,54,63)/t30-,32-,37-,38-,41?/m0/s1.

What are the key properties of (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 950.12 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[[(8S,14S)-21-[5-[(1S)-1-methoxyethyl]-1-methylpyrazol-4-yl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-1,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-2,4,6(29),20,23(27)-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170077239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).