N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide

C34H57FN6O5 — CID 174019204

About N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide

N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide (PubChem CID 174019204) has the molecular formula C34H57FN6O5 and a molecular weight of 648.87 g/mol. Its IUPAC name is N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide
• PubChem CID: 174019204
• Molecular Formula: C34H57FN6O5
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.44
• IUPAC Name: N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCNC1NC(=O)N2C3NC(C(C)CC13)C1C(F)CCCC1OCC(OCC1CC1)C(O)C1CCNC(C(C)C)C12
• InChI: InChI=1S/C34H57FN6O5/c1-5-26(42)36-13-14-38-32-22-15-19(4)29-27-23(35)7-6-8-24(27)46-17-25(45-16-20-9-10-20)31(43)21-11-12-37-28(18(2)3)30(21)41(33(22)39-29)34(44)40-32/h5,18-25,27-33,37-39,43H,1,6-17H2,2-4H3,(H,36,42)(H,40,44)
• InChIKey: ONUFUIWIXSNFOT-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 136.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide (CID 174019204) is N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNC1NC(=O)N2C3NC(C(C)CC13)C1C(F)CCCC1OCC(OCC1CC1)C(O)C1CCNC(C(C)C)C12.

What is the InChIKey of N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide?

The InChIKey is ONUFUIWIXSNFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57FN6O5/c1-5-26(42)36-13-14-38-32-22-15-19(4)29-27-23(35)7-6-8-24(27)46-17-25(45-16-20-9-10-20)31(43)21-11-12-37-28(18(2)3)30(21)41(33(22)39-29)34(44)40-32/h5,18-25,27-33,37-39,43H,1,6-17H2,2-4H3,(H,36,42)(H,40,44).

What are the key properties of N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide?

N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide has a molecular weight of 648.87 g/mol, XLogP of 1.87, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[9-(cyclopropylmethoxy)-16-fluoro-8-hydroxy-19-methyl-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 174019204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).