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

C54H66N8O8 — CID 169081511

About 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide

5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169081511) has the molecular formula C54H66N8O8 and a molecular weight of 955.17 g/mol. Its IUPAC name is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 169081511
• Molecular Formula: C54H66N8O8
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.50
• IUPAC Name: 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide
• SMILES: CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@@H](C(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(NC(=O)/C=C/CN(C)C)cn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H66N8O8/c1-10-61-46-20-17-35-28-40(46)42(49(61)39-14-11-21-55-45(39)31-69-9)29-54(4,5)32-70-53(68)44-15-12-23-62(58-44)51(66)41(26-34-24-36(35)27-38(63)25-34)50(65)48(33(2)3)60(8)52(67)43-19-18-37(30-56-43)57-47(64)16-13-22-59(6)7/h11,13-14,16-21,24-25,27-28,30,33,41,44,48,58,63H,10,12,15,22-23,26,29,31-32H2,1-9H3,(H,57,64)/b16-13+/t41-,44-,48-/m0/s1
• InChIKey: UDWORLISKZTMKV-MVFPABRISA-N
• XLogP: 6.84
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide (CID 169081511) is 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide is CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@@H](C(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(NC(=O)/C=C/CN(C)C)cn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is UDWORLISKZTMKV-MVFPABRISA-N. The full InChI is InChI=1S/C54H66N8O8/c1-10-61-46-20-17-35-28-40(46)42(49(61)39-14-11-21-55-45(39)31-69-9)29-54(4,5)32-70-53(68)44-15-12-23-62(58-44)51(66)41(26-34-24-36(35)27-38(63)25-34)50(65)48(33(2)3)60(8)52(67)43-19-18-37(30-56-43)57-47(64)16-13-22-59(6)7/h11,13-14,16-21,24-25,27-28,30,33,41,44,48,58,63H,10,12,15,22-23,26,29,31-32H2,1-9H3,(H,57,64)/b16-13+/t41-,44-,48-/m0/s1.

What are the key properties of 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide?

5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 955.17 g/mol, XLogP of 6.84, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(2S)-1-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169081511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).