(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C54H68N6O9 — CID 157475262

About (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 157475262) has the molecular formula C54H68N6O9 and a molecular weight of 945.17 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 157475262
• Molecular Formula: C54H68N6O9
• Molecular Weight: 945.17 g/mol
• Exact Mass: 944.50
• IUPAC Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCOCC2)C1
• InChI: InChI=1S/C54H68N6O9/c1-7-47(62)58-22-17-38(32-58)51(64)57(5)48(36-19-24-68-25-20-36)50(63)55-45-28-34-26-39(29-40(61)27-34)37-15-16-46-42(30-37)43(49(59(46)8-2)41-13-10-9-12-35(41)18-23-67-6)31-54(3,4)33-69-53(66)44-14-11-21-60(56-44)52(45)65/h7,9-10,12-13,15-16,26-27,29-30,36,38,44-45,48,56,61H,1,8,11,14,17-25,28,31-33H2,2-6H3,(H,55,63)/t38-,44-,45-,48-/m0/s1
• InChIKey: XHKPRQLSGVFPQP-BCIFTABXSA-N
• XLogP: 5.83
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.17
LogP ≤ 5	5.83
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-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 157475262) is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3CCOC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2CCOCC2)C1.

What is the InChIKey of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is XHKPRQLSGVFPQP-BCIFTABXSA-N. The full InChI is InChI=1S/C54H68N6O9/c1-7-47(62)58-22-17-38(32-58)51(64)57(5)48(36-19-24-68-25-20-36)50(63)55-45-28-34-26-39(29-40(61)27-34)37-15-16-46-42(30-37)43(49(59(46)8-2)41-13-10-9-12-35(41)18-23-67-6)31-54(3,4)33-69-53(66)44-14-11-21-60(56-44)52(45)65/h7,9-10,12-13,15-16,26-27,29-30,36,38,44-45,48,56,61H,1,8,11,14,17-25,28,31-33H2,2-6H3,(H,55,63)/t38-,44-,45-,48-/m0/s1.

What are the key properties of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 945.17 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-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-heptaen-8-yl]amino]-1-(oxan-4-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 157475262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).