N-[(8S,14S)-4-(difluoromethyl)-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

C43H53F2N5O5 — CID 170076710

About N-[(8S,14S)-4-(difluoromethyl)-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

N-[(8S,14S)-4-(difluoromethyl)-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 170076710) has the molecular formula C43H53F2N5O5 and a molecular weight of 757.92 g/mol. Its IUPAC name is N-[(8S,14S)-4-(difluoromethyl)-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: N-[(8S,14S)-4-(difluoromethyl)-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: 170076710
• Molecular Formula: C43H53F2N5O5
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.40
• IUPAC Name: N-[(8S,14S)-4-(difluoromethyl)-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)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H53F2N5O5/c1-8-49-36-14-13-28-22-32(36)33(39(49)31-11-9-15-46-38(31)26(4)54-7)23-43(5,6)24-55-42(53)34-12-10-16-50(48-34)41(52)35(47-37(51)17-25(2)3)20-27-18-29(28)21-30(19-27)40(44)45/h9,11,13-15,18-19,21-22,25-26,34-35,40,48H,8,10,12,16-17,20,23-24H2,1-7H3,(H,47,51)/t26-,34-,35-/m0/s1
• InChIKey: WJOBLMGBYHAMMD-RGVLNFNISA-N
• XLogP: 7.73
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-4-(difluoromethyl)-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 N-[(8S,14S)-4-(difluoromethyl)-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 170076710) is N-[(8S,14S)-4-(difluoromethyl)-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 N-[(8S,14S)-4-(difluoromethyl)-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 N-[(8S,14S)-4-(difluoromethyl)-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)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(8S,14S)-4-(difluoromethyl)-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 WJOBLMGBYHAMMD-RGVLNFNISA-N. The full InChI is InChI=1S/C43H53F2N5O5/c1-8-49-36-14-13-28-22-32(36)33(39(49)31-11-9-15-46-38(31)26(4)54-7)23-43(5,6)24-55-42(53)34-12-10-16-50(48-34)41(52)35(47-37(51)17-25(2)3)20-27-18-29(28)21-30(19-27)40(44)45/h9,11,13-15,18-19,21-22,25-26,34-35,40,48H,8,10,12,16-17,20,23-24H2,1-7H3,(H,47,51)/t26-,34-,35-/m0/s1.

What are the key properties of N-[(8S,14S)-4-(difluoromethyl)-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?

N-[(8S,14S)-4-(difluoromethyl)-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 757.92 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,14S)-4-(difluoromethyl)-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 170076710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).