cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H43FN6O9S — CID 25269834

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H43FN6O9S/c1-4-21-18-39(21,37(49)45-56(51,52)25-12-13-25)44-35(47)28-17-24(19-46(28)36(48)30(20(2)3)43-38(50)54-23-8-5-6-9-23)53-33-26-14-11-22(40)16-27(26)42-32-31-29(55-34(32)33)10-7-15-41-31/h4,7,10-11,14-16,20-21,23-25,28,30H,1,5-6,8-9,12-13,17-19H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t21-,24-,28+,30+,39-/m1/s1
InChIKeyIIWDHLUUYHFAFD-MPKBMYCESA-N
MW790.87 g/mol
LogP4.38
Rot. Bonds12

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25269834) has the molecular formula C39H43FN6O9S and a molecular weight of 790.87 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID25269834
Molecular FormulaC39H43FN6O9S
Molecular Weight790.87 g/mol
Exact Mass790.28
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H43FN6O9S/c1-4-21-18-39(21,37(49)45-56(51,52)25-12-13-25)44-35(47)28-17-24(19-46(28)36(48)30(20(2)3)43-38(50)54-23-8-5-6-9-23)53-33-26-14-11-22(40)16-27(26)42-32-31-29(55-34(32)33)10-7-15-41-31/h4,7,10-11,14-16,20-21,23-25,28,30H,1,5-6,8-9,12-13,17-19H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t21-,24-,28+,30+,39-/m1/s1
InChIKeyIIWDHLUUYHFAFD-MPKBMYCESA-N
XLogP4.38
TPSA199.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25269834) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3ccc(F)cc3nc3c2oc2cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IIWDHLUUYHFAFD-MPKBMYCESA-N. The full InChI is InChI=1S/C39H43FN6O9S/c1-4-21-18-39(21,37(49)45-56(51,52)25-12-13-25)44-35(47)28-17-24(19-46(28)36(48)30(20(2)3)43-38(50)54-23-8-5-6-9-23)53-33-26-14-11-22(40)16-27(26)42-32-31-29(55-34(32)33)10-7-15-41-31/h4,7,10-11,14-16,20-21,23-25,28,30H,1,5-6,8-9,12-13,17-19H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/t21-,24-,28+,30+,39-/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.87 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-fluoro-17-oxa-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaen-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25269834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).