9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate

C55H61FN8O12 — CID 166884269

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 166884269) has the molecular formula C55H61FN8O12 and a molecular weight of 1045.13 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate
• PubChem CID: 166884269
• Molecular Formula: C55H61FN8O12
• Molecular Weight: 1045.13 g/mol
• Exact Mass: 1044.44
• IUPAC Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCNC(=O)OCC1C2CCC#CCCC21)CC3
• InChI: InChI=1S/C55H61FN8O12/c1-3-55(73)38-22-43-50-35(27-64(43)52(70)37(38)29-75-53(55)71)49-40(16-15-32-30(2)39(56)23-41(63-50)48(32)49)61-47(68)26-60-51(69)42(21-31-11-7-6-8-12-31)62-46(67)25-59-45(66)24-58-44(65)17-19-74-20-18-57-54(72)76-28-36-33-13-9-4-5-10-14-34(33)36/h6-8,11-12,22-23,33-34,36,40,42,73H,3,9-10,13-21,24-29H2,1-2H3,(H,57,72)(H,58,65)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t33?,34?,36?,40?,42-,55+/m1/s1
• InChIKey: FUGVCFKIYZGKHT-XYGPNDFOSA-N
• XLogP: 2.28
• TPSA: 274.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.13
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate (CID 166884269) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCNC(=O)OCC1C2CCC#CCCC21)CC3.

What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is FUGVCFKIYZGKHT-XYGPNDFOSA-N. The full InChI is InChI=1S/C55H61FN8O12/c1-3-55(73)38-22-43-50-35(27-64(43)52(70)37(38)29-75-53(55)71)49-40(16-15-32-30(2)39(56)23-41(63-50)48(32)49)61-47(68)26-60-51(69)42(21-31-11-7-6-8-12-31)62-46(67)25-59-45(66)24-58-44(65)17-19-74-20-18-57-54(72)76-28-36-33-13-9-4-5-10-14-34(33)36/h6-8,11-12,22-23,33-34,36,40,42,73H,3,9-10,13-21,24-29H2,1-2H3,(H,57,72)(H,58,65)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t33?,34?,36?,40?,42-,55+/m1/s1.

What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate?

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 1045.13 g/mol, XLogP of 2.28, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-[[2-[[2-[[(2R)-1-[[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 166884269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).