N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide

C50H69FN8O8 — CID 167844884

About N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide

N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 167844884) has the molecular formula C50H69FN8O8 and a molecular weight of 929.15 g/mol. Its IUPAC name is N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
• PubChem CID: 167844884
• Molecular Formula: C50H69FN8O8
• Molecular Weight: 929.15 g/mol
• Exact Mass: 928.52
• IUPAC Name: N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
• SMILES: C=CC(=O)N1CCC(F)(C(=O)N(C)[C@H](C(=O)N[C@H]2C[C@H]3CN(CCO3)c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1
• InChI: InChI=1S/C50H69FN8O8/c1-10-41(60)56-22-18-50(51,19-23-56)48(64)55(8)43(31(3)4)45(61)53-39-27-34-29-57(24-25-66-34)33-16-17-40-36(26-33)37(44(58(40)11-2)35-14-12-20-52-42(35)32(5)65-9)28-49(6,7)30-67-47(63)38-15-13-21-59(54-38)46(39)62/h10,12,14,16-17,20,26,31-32,34,38-39,43,54H,1,11,13,15,18-19,21-25,27-30H2,2-9H3,(H,53,61)/t32?,34-,38-,39-,43-/m0/s1
• InChIKey: APCWVWUSGRFIQI-LATOJWGSSA-N
• XLogP: 5.13
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.15
LogP ≤ 5	5.13
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 N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (CID 167844884) is N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(F)(C(=O)N(C)[C@H](C(=O)N[C@H]2C[C@H]3CN(CCO3)c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1.

What is the InChIKey of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?

The InChIKey is APCWVWUSGRFIQI-LATOJWGSSA-N. The full InChI is InChI=1S/C50H69FN8O8/c1-10-41(60)56-22-18-50(51,19-23-56)48(64)55(8)43(31(3)4)45(61)53-39-27-34-29-57(24-25-66-34)33-16-17-40-36(26-33)37(44(58(40)11-2)35-14-12-20-52-42(35)32(5)65-9)28-49(6,7)30-67-47(63)38-15-13-21-59(54-38)46(39)62/h10,12,14,16-17,20,26,31-32,34,38-39,43,54H,1,11,13,15,18-19,21-25,27-30H2,2-9H3,(H,53,61)/t32?,34-,38-,39-,43-/m0/s1.

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

N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 929.15 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 167844884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).