2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide

C57H74N8O8 — CID 170073360

About 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide

2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide (PubChem CID 170073360) has the molecular formula C57H74N8O8 and a molecular weight of 999.27 g/mol. Its IUPAC name is 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide
• PubChem CID: 170073360
• Molecular Formula: C57H74N8O8
• Molecular Weight: 999.27 g/mol
• Exact Mass: 998.56
• IUPAC Name: 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C(C)C)N1CCCCN(C(=O)C#C[C@@]3(N(C)C)CCOC3)CC1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H74N8O8/c1-10-63-47-21-20-41-32-43(47)44(52(63)42-18-14-25-58-50(42)38(4)71-9)33-56(5,6)35-73-55(70)45-19-15-28-65(60-45)54(69)46(31-39-16-13-17-40(41)30-39)59-53(68)51(37(2)3)64-27-12-11-26-62(34-49(64)67)48(66)22-23-57(61(7)8)24-29-72-36-57/h13-14,16-18,20-21,25,30,32,37-38,45-46,51,60H,10-12,15,19,24,26-29,31,33-36H2,1-9H3,(H,59,68)/t38-,45-,46-,51?,57+/m0/s1
• InChIKey: QQHIDMIIFYYRIW-SQCIJHBQSA-N
• XLogP: 5.95
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.27
LogP ≤ 5	5.95
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 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide?

The IUPAC name of 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide (CID 170073360) is 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide.

What is the SMILES notation for 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide?

The canonical SMILES for 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C(C)C)N1CCCCN(C(=O)C#C[C@@]3(N(C)C)CCOC3)CC1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide?

The InChIKey is QQHIDMIIFYYRIW-SQCIJHBQSA-N. The full InChI is InChI=1S/C57H74N8O8/c1-10-63-47-21-20-41-32-43(47)44(52(63)42-18-14-25-58-50(42)38(4)71-9)33-56(5,6)35-73-55(70)45-19-15-28-65(60-45)54(69)46(31-39-16-13-17-40(41)30-39)59-53(68)51(37(2)3)64-27-12-11-26-62(34-49(64)67)48(66)22-23-57(61(7)8)24-29-72-36-57/h13-14,16-18,20-21,25,30,32,37-38,45-46,51,60H,10-12,15,19,24,26-29,31,33-36H2,1-9H3,(H,59,68)/t38-,45-,46-,51?,57+/m0/s1.

What are the key properties of 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide?

2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide has a molecular weight of 999.27 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3S)-3-(dimethylamino)oxolan-3-yl]prop-2-ynoyl]-2-oxo-1,4-diazocan-1-yl]-N-[(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]-3-methylbutanamide is sourced from PubChem (CID 170073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).