(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C51H62F3N7O8 — CID 168983221

About (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 168983221) has the molecular formula C51H62F3N7O8 and a molecular weight of 958.09 g/mol. Its IUPAC name is (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 168983221
• Molecular Formula: C51H62F3N7O8
• Molecular Weight: 958.09 g/mol
• Exact Mass: 957.46
• IUPAC Name: (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-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]2Cc3cc(O)cc(c3)C3=CC4C(=C(c5cccnc5[C@@H](OC)C(F)(F)F)N(CC)C4C=C3)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)=C(C)C)C1
• InChI: InChI=1S/C51H62F3N7O8/c1-9-41(63)59-20-17-32(27-59)47(65)58(7)43(29(3)4)46(64)56-39-23-30-21-33(24-34(62)22-30)31-15-16-40-36(25-31)37(26-50(5,6)28-69-49(67)38-14-12-19-61(57-38)48(39)66)44(60(40)10-2)35-13-11-18-55-42(35)45(68-8)51(52,53)54/h9,11,13,15-16,18,21-22,24-25,32,36,38-40,45,57,62H,1,10,12,14,17,19-20,23,26-28H2,2-8H3,(H,56,64)/t32-,36?,38-,39-,40?,45+/m0/s1
• InChIKey: ZZJYTXSYUGUPOM-ZDMGSPNHSA-N
• XLogP: 6.00
• TPSA: 173.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.09
LogP ≤ 5	6.00
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-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 168983221) is (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-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]2Cc3cc(O)cc(c3)C3=CC4C(=C(c5cccnc5[C@@H](OC)C(F)(F)F)N(CC)C4C=C3)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)=C(C)C)C1.

What is the InChIKey of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is ZZJYTXSYUGUPOM-ZDMGSPNHSA-N. The full InChI is InChI=1S/C51H62F3N7O8/c1-9-41(63)59-20-17-32(27-59)47(65)58(7)43(29(3)4)46(64)56-39-23-30-21-33(24-34(62)22-30)31-15-16-40-36(25-31)37(26-50(5,6)28-69-49(67)38-14-12-19-61(57-38)48(39)66)44(60(40)10-2)35-13-11-18-55-42(35)45(68-8)51(52,53)54/h9,11,13,15-16,18,21-22,24-25,32,36,38-40,45,57,62H,1,10,12,14,17,19-20,23,26-28H2,2-8H3,(H,56,64)/t32-,36?,38-,39-,40?,45+/m0/s1.

What are the key properties of (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 958.09 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-[2-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-3-pyridinyl]-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,24-hexaen-8-yl]amino]-3-methyl-1-oxobut-2-en-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168983221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).