(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

C53H68N8O8 — CID 168856095

About (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 168856095) has the molecular formula C53H68N8O8 and a molecular weight of 945.17 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 168856095
• Molecular Formula: C53H68N8O8
• Molecular Weight: 945.17 g/mol
• Exact Mass: 944.52
• IUPAC Name: (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H68N8O8/c1-10-60-45-18-17-35-28-40(45)41(48(60)39-14-11-20-54-44(39)31-68-9)29-53(4,5)32-69-52(67)42-15-12-22-61(56-42)51(66)43(26-34-24-37(35)27-38(62)25-34)55-49(64)47(33(2)3)58(8)50(65)36-19-23-59(30-36)46(63)16-13-21-57(6)7/h11,14,17-18,20,24-25,27-28,33,36,42-43,47,56,62H,10,12,15,19,21-23,26,29-32H2,1-9H3,(H,55,64)/t36-,42-,43-,47+/m0/s1
• InChIKey: FIGXGXBEHNQCKI-DIFSGQJBSA-N
• XLogP: 4.79
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.17
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 168856095) is (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is FIGXGXBEHNQCKI-DIFSGQJBSA-N. The full InChI is InChI=1S/C53H68N8O8/c1-10-60-45-18-17-35-28-40(45)41(48(60)39-14-11-20-54-44(39)31-68-9)29-53(4,5)32-69-52(67)42-15-12-22-61(56-42)51(66)43(26-34-24-37(35)27-38(62)25-34)55-49(64)47(33(2)3)58(8)50(65)36-19-23-59(30-36)46(63)16-13-21-57(6)7/h11,14,17-18,20,24-25,27-28,33,36,42-43,47,56,62H,10,12,15,19,21-23,26,29-32H2,1-9H3,(H,55,64)/t36-,42-,43-,47+/m0/s1.

What are the key properties of (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 945.17 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(dimethylamino)but-2-ynoyl]-N-[(2R)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168856095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).