2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide

C42H52N6O7 — CID 166145177

About 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide

2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide (PubChem CID 166145177) has the molecular formula C42H52N6O7 and a molecular weight of 752.91 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide.

Molecular Properties

• Compound Name: 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide
• PubChem CID: 166145177
• Molecular Formula: C42H52N6O7
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.39
• IUPAC Name: 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)CN(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H52N6O7/c1-8-47-36-14-13-28-21-32(36)33(39(47)31-11-9-15-43-38(31)25(2)54-7)22-42(4,5)24-55-41(53)34-12-10-16-48(45-34)40(52)35(44-37(51)23-46(6)26(3)49)19-27-17-29(28)20-30(50)18-27/h9,11,13-15,17-18,20-21,25,34-35,45,50H,8,10,12,16,19,22-24H2,1-7H3,(H,44,51)/t25?,34-,35?/m0/s1
• InChIKey: HZFNWFCVGHSKIF-YNEGYUFFSA-N
• XLogP: 4.93
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide?

The IUPAC name of 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide (CID 166145177) is 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide.

What is the SMILES notation for 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide?

The canonical SMILES for 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)CN(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide?

The InChIKey is HZFNWFCVGHSKIF-YNEGYUFFSA-N. The full InChI is InChI=1S/C42H52N6O7/c1-8-47-36-14-13-28-21-32(36)33(39(47)31-11-9-15-43-38(31)25(2)54-7)22-42(4,5)24-55-41(53)34-12-10-16-48(45-34)40(52)35(44-37(51)23-46(6)26(3)49)19-27-17-29(28)20-30(50)18-27/h9,11,13-15,17-18,20-21,25,34-35,45,50H,8,10,12,16,19,22-24H2,1-7H3,(H,44,51)/t25?,34-,35?/m0/s1.

What are the key properties of 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide?

2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide has a molecular weight of 752.91 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(methyl)amino]-N-[(14S)-22-ethyl-4-hydroxy-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]acetamide is sourced from PubChem (CID 166145177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).