(3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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

C58H76N8O8 — CID 158793217

About (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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 158793217) has the molecular formula C58H76N8O8 and a molecular weight of 1013.29 g/mol. Its IUPAC name is (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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: 158793217
• Molecular Formula: C58H76N8O8
• Molecular Weight: 1013.29 g/mol
• Exact Mass: 1012.58
• IUPAC Name: (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CC3(N(C)C)CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H76N8O8/c1-11-65-48-20-19-41-33-44(48)45(52(65)43-17-13-26-59-50(43)38(4)72-10)34-57(5,6)36-74-56(71)46-18-14-27-66(61-46)55(70)47(32-39-15-12-16-40(41)31-39)60-53(68)51(37(2)3)63(9)54(69)42-22-28-64(35-42)49(67)21-23-58(62(7)8)24-29-73-30-25-58/h12-13,15-17,19-20,26,31,33,37-38,42,46-47,51,61H,11,14,18,22,24-25,27-30,32,34-36H2,1-10H3,(H,60,68)/t38-,42-,46-,47-,51-/m0/s1
• InChIKey: ISNRJNXRDYBOEY-OEGZVFFTSA-N
• XLogP: 6.19
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.29
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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 158793217) is (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CC3(N(C)C)CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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 ISNRJNXRDYBOEY-OEGZVFFTSA-N. The full InChI is InChI=1S/C58H76N8O8/c1-11-65-48-20-19-41-33-44(48)45(52(65)43-17-13-26-59-50(43)38(4)72-10)34-57(5,6)36-74-56(71)46-18-14-27-66(61-46)55(70)47(32-39-15-12-16-40(41)31-39)60-53(68)51(37(2)3)63(9)54(69)42-22-28-64(35-42)49(67)21-23-58(62(7)8)24-29-73-30-25-58/h12-13,15-17,19-20,26,31,33,37-38,42,46-47,51,61H,11,14,18,22,24-25,27-30,32,34-36H2,1-10H3,(H,60,68)/t38-,42-,46-,47-,51-/m0/s1.

What are the key properties of (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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 1013.29 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[4-(dimethylamino)oxan-4-yl]prop-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-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 158793217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).