1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide

C52H68N8O7 — CID 158231111

About 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide

1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (PubChem CID 158231111) has the molecular formula C52H68N8O7 and a molecular weight of 917.16 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide
• PubChem CID: 158231111
• Molecular Formula: C52H68N8O7
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.52
• IUPAC Name: 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide
• SMILES: CCc1ncccc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CN(C(=O)/C=C/CN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H68N8O7/c1-10-41-38(15-12-20-53-41)47-40-28-52(5,6)31-67-51(66)42-16-13-22-60(55-42)50(65)43(25-33-23-35(26-37(61)24-33)34-18-19-44(39(40)27-34)59(47)11-2)54-48(63)46(32(3)4)57(9)49(64)36-29-58(30-36)45(62)17-14-21-56(7)8/h12,14-15,17-20,23-24,26-27,32,36,42-43,46,55,61H,10-11,13,16,21-22,25,28-31H2,1-9H3,(H,54,63)/b17-14+/t42-,43-,46-/m0/s1
• InChIKey: PHRITEZFCQOXED-IYGZKWFMSA-N
• XLogP: 5.37
• TPSA: 169.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	5.37
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 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide?

The IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (CID 158231111) is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide is CCc1ncccc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CN(C(=O)/C=C/CN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide?

The InChIKey is PHRITEZFCQOXED-IYGZKWFMSA-N. The full InChI is InChI=1S/C52H68N8O7/c1-10-41-38(15-12-20-53-41)47-40-28-52(5,6)31-67-51(66)42-16-13-22-60(55-42)50(65)43(25-33-23-35(26-37(61)24-33)34-18-19-44(39(40)27-34)59(47)11-2)54-48(63)46(32(3)4)57(9)49(64)36-29-58(30-36)45(62)17-14-21-56(7)8/h12,14-15,17-20,23-24,26-27,32,36,42-43,46,55,61H,10-11,13,16,21-22,25,28-31H2,1-9H3,(H,54,63)/b17-14+/t42-,43-,46-/m0/s1.

What are the key properties of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide?

1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide has a molecular weight of 917.16 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-(2-ethyl-3-pyridinyl)-4-hydroxy-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]-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 158231111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).