(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium

C48H59N8O7+ — CID 171516935

About (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium

(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium (PubChem CID 171516935) has the molecular formula C48H59N8O7+ and a molecular weight of 860.05 g/mol. Its IUPAC name is (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium.

Molecular Properties

• Compound Name: (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium
• PubChem CID: 171516935
• Molecular Formula: C48H59N8O7+
• Molecular Weight: 860.05 g/mol
• Exact Mass: 859.45
• IUPAC Name: (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)[N+]#C[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnn(C)c3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C48H58N8O7/c1-9-41(58)54-17-15-32(27-54)45(60)53(8)42(29(3)4)44(59)49-24-34-19-30-18-33(21-36(57)20-30)31-13-14-40-37(22-31)38(43(55(40)10-2)35-25-50-52(7)26-35)23-48(5,6)28-63-47(62)39-12-11-16-56(51-39)46(34)61/h9,13-14,18,20-22,25-26,29,32,34,39,42,51H,1,10-12,15-17,19,23,27-28H2,2-8H3/p+1/t32-,34+,39-,42-/m0/s1
• InChIKey: PKLAUFVRSGWEKF-QXUQJNRESA-O
• XLogP: 5.59
• TPSA: 163.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.05
LogP ≤ 5	5.59
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 (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium?

The IUPAC name of (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium (CID 171516935) is (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium.

What is the SMILES notation for (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium?

The canonical SMILES for (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)[N+]#C[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnn(C)c3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium?

The InChIKey is PKLAUFVRSGWEKF-QXUQJNRESA-O. The full InChI is InChI=1S/C48H58N8O7/c1-9-41(58)54-17-15-32(27-54)45(60)53(8)42(29(3)4)44(59)49-24-34-19-30-18-33(21-36(57)20-30)31-13-14-40-37(22-31)38(43(55(40)10-2)35-25-50-52(7)26-35)23-48(5,6)28-63-47(62)39-12-11-16-56(51-39)46(34)61/h9,13-14,18,20-22,25-26,29,32,34,39,42,51H,1,10-12,15-17,19,23,27-28H2,2-8H3/p+1/t32-,34+,39-,42-/m0/s1.

What are the key properties of (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium?

(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium has a molecular weight of 860.05 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-N-[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]-21-(1-methylpyrazol-4-yl)-9,15-dioxo-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-heptaene-8-carbonitrilium is sourced from PubChem (CID 171516935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).