ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide

C56H77N7O7 — CID 168880504

About ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide

ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide (PubChem CID 168880504) has the molecular formula C56H77N7O7 and a molecular weight of 960.27 g/mol. Its IUPAC name is ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide
• PubChem CID: 168880504
• Molecular Formula: C56H77N7O7
• Molecular Weight: 960.27 g/mol
• Exact Mass: 959.59
• IUPAC Name: ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide
• SMILES: CC.CC.CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(CC#CC=O)C1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H65N7O7.2C2H6/c1-9-58-44-20-19-37-29-40(44)41(47(58)39-17-13-22-53-45(39)34(4)65-8)30-52(5,6)32-66-51(64)42-18-14-24-59(55-42)50(63)43(28-35-15-12-16-36(37)27-35)54-48(61)46(33(2)3)56(7)49(62)38-21-25-57(31-38)23-10-11-26-60;2*1-2/h12-13,15-17,19-20,22,26-27,29,33-34,38,42-43,46,55H,9,14,18,21,23-25,28,30-32H2,1-8H3,(H,54,61);2*1-2H3
• InChIKey: NQETUMGSNWNYCP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.27
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide?

The IUPAC name of ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide (CID 168880504) is ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide?

The canonical SMILES for ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide is CC.CC.CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(CC#CC=O)C1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide?

The InChIKey is NQETUMGSNWNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N7O7.2C2H6/c1-9-58-44-20-19-37-29-40(44)41(47(58)39-17-13-22-53-45(39)34(4)65-8)30-52(5,6)32-66-51(64)42-18-14-24-59(55-42)50(63)43(28-35-15-12-16-36(37)27-35)54-48(61)46(33(2)3)56(7)49(62)38-21-25-57(31-38)23-10-11-26-60;2*1-2/h12-13,15-17,19-20,22,26-27,29,33-34,38,42-43,46,55H,9,14,18,21,23-25,28,30-32H2,1-8H3,(H,54,61);2*1-2H3.

What are the key properties of ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide?

ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide has a molecular weight of 960.27 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[1-[[22-ethyl-21-[2-(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-methyl-1-(4-oxobut-2-ynyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 168880504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).