N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide

C45H58F2N6O5 — CID 168983393

About N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide

N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 168983393) has the molecular formula C45H58F2N6O5 and a molecular weight of 800.99 g/mol. Its IUPAC name is N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 168983393
• Molecular Formula: C45H58F2N6O5
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.44
• IUPAC Name: N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(cc(C(F)F)c1)CC(NC(=O)C(C(C)C)N(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C45H58F2N6O5/c1-10-52-37-16-15-29-23-33(37)34(40(52)32-13-11-17-48-38(32)27(4)57-9)24-45(5,6)25-58-44(56)35-14-12-18-53(50-35)43(55)36(49-42(54)39(26(2)3)51(7)8)21-28-19-30(29)22-31(20-28)41(46)47/h11,13,15-17,19-20,22-23,26-27,35-36,39,41,50H,10,12,14,18,21,24-25H2,1-9H3,(H,49,54)/t27?,35-,36?,39?/m0/s1
• InChIKey: CVVWZOBXTCMDEC-XDOKTVSMSA-N
• XLogP: 7.27
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide (CID 168983393) is N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide.

What is the SMILES notation for N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide?

The canonical SMILES for N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cc(cc(C(F)F)c1)CC(NC(=O)C(C(C)C)N(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is CVVWZOBXTCMDEC-XDOKTVSMSA-N. The full InChI is InChI=1S/C45H58F2N6O5/c1-10-52-37-16-15-29-23-33(37)34(40(52)32-13-11-17-48-38(32)27(4)57-9)24-45(5,6)25-58-44(56)35-14-12-18-53(50-35)43(55)36(49-42(54)39(26(2)3)51(7)8)21-28-19-30(29)22-31(20-28)41(46)47/h11,13,15-17,19-20,22-23,26-27,35-36,39,41,50H,10,12,14,18,21,24-25H2,1-9H3,(H,49,54)/t27?,35-,36?,39?/m0/s1.

What are the key properties of N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide?

N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 800.99 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(14S)-4-(difluoromethyl)-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]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 168983393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).