N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide

C52H68N6O7S — CID 168880465

About N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide

N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide (PubChem CID 168880465) has the molecular formula C52H68N6O7S and a molecular weight of 921.22 g/mol. Its IUPAC name is N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide
• PubChem CID: 168880465
• Molecular Formula: C52H68N6O7S
• Molecular Weight: 921.22 g/mol
• Exact Mass: 920.49
• IUPAC Name: N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide
• SMILES: C/C=C/S(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)C3CCCN(C3)C2=O)C(C)C)C1
• InChI: InChI=1S/C52H68N6O7S/c1-10-25-66(63)57-24-21-38(31-57)49(60)55(8)46(33(3)4)48(59)54-43-27-35-15-12-16-36(26-35)37-19-20-44-41(28-37)42(47(58(44)11-2)40-18-13-22-53-45(40)34(5)64-9)29-52(6,7)32-65-51(62)39-17-14-23-56(30-39)50(43)61/h10,12-13,15-16,18-20,22,25-26,28,33-34,38-39,43,46H,11,14,17,21,23-24,27,29-32H2,1-9H3,(H,54,59)/b25-10+
• InChIKey: ZAVMGYXXTMPEEM-KIBLKLHPSA-N
• XLogP: 7.49
• TPSA: 143.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.22
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide?

The IUPAC name of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide (CID 168880465) is N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide is C/C=C/S(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)C3CCCN(C3)C2=O)C(C)C)C1.

What is the InChIKey of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide?

The InChIKey is ZAVMGYXXTMPEEM-KIBLKLHPSA-N. The full InChI is InChI=1S/C52H68N6O7S/c1-10-25-66(63)57-24-21-38(31-57)49(60)55(8)46(33(3)4)48(59)54-43-27-35-15-12-16-36(26-35)37-19-20-44-41(28-37)42(47(58(44)11-2)40-18-13-22-53-45(40)34(5)64-9)29-52(6,7)32-65-51(62)39-17-14-23-56(30-39)50(43)61/h10,12-13,15-16,18-20,22,25-26,28,33-34,38-39,43,46H,11,14,17,21,23-24,27,29-32H2,1-9H3,(H,54,59)/b25-10+.

What are the key properties of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide?

N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide has a molecular weight of 921.22 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22-diazapentacyclo[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-[(E)-prop-1-enyl]sulfinylpyrrolidine-3-carboxamide is sourced from PubChem (CID 168880465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).