tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate

C41H54N6O11S — CID 140665129

IUPACtert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H54N6O11S/c1-5-27-19-41(27,37(51)45-59(54,55)29-15-16-29)44-35(49)32-18-28-21-47(32)36(50)33(25-10-6-7-11-25)43-34(48)31(42-38(52)58-40(2,3)4)23-56-17-9-14-24-12-8-13-26-20-46(22-30(24)26)39(53)57-28/h5,8-9,12-14,25,27-29,31-33H,1,6-7,10-11,15-23H2,2-4H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)/b14-9-/t27-,28-,31+,32+,33+,41-/m1/s1
InChIKeyAEOPTWVIYFFHGZ-BHRUYULQSA-N
MW838.98 g/mol
LogP2.39
Rot. Bonds8

About tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate

tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate (PubChem CID 140665129) has the molecular formula C41H54N6O11S and a molecular weight of 838.98 g/mol. Its IUPAC name is tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate
PubChem CID140665129
Molecular FormulaC41H54N6O11S
Molecular Weight838.98 g/mol
Exact Mass838.36
IUPAC Nametert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H54N6O11S/c1-5-27-19-41(27,37(51)45-59(54,55)29-15-16-29)44-35(49)32-18-28-21-47(32)36(50)33(25-10-6-7-11-25)43-34(48)31(42-38(52)58-40(2,3)4)23-56-17-9-14-24-12-8-13-26-20-46(22-30(24)26)39(53)57-28/h5,8-9,12-14,25,27-29,31-33H,1,6-7,10-11,15-23H2,2-4H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)/b14-9-/t27-,28-,31+,32+,33+,41-/m1/s1
InChIKeyAEOPTWVIYFFHGZ-BHRUYULQSA-N
XLogP2.39
TPSA218.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.98
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate with MolForge

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Related Compounds

(1R,12E,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 70323957
(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 91567884
(1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
CID 18293313
(1R,12E,17R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-(pyrazine-2-carbonylamino)-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 71511257
(1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide
CID 140536513
tert-butyl N-[(3R,5S,8S,11S,15Z)-8-cyclohexyl-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-7,10-dioxo-2,13-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaen-11-yl]carbamate
CID 140665119
(19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
CID 89122091
(1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15,15-dimethyl-3,22-dioxo-2-oxa-18-thia-4,20,23,27-tetrazapentacyclo[21.2.1.14,7.116,19.06,11]octacosa-6,8,10,12,16,19(27)-hexaene-24-carboxamide
CID 137119413
(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 70324056
(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 90920975
(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
CID 58005119
(1R,12E,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
CID 45379209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate (CID 140665129) is tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate?
The InChIKey is AEOPTWVIYFFHGZ-BHRUYULQSA-N. The full InChI is InChI=1S/C41H54N6O11S/c1-5-27-19-41(27,37(51)45-59(54,55)29-15-16-29)44-35(49)32-18-28-21-47(32)36(50)33(25-10-6-7-11-25)43-34(48)31(42-38(52)58-40(2,3)4)23-56-17-9-14-24-12-8-13-26-20-46(22-30(24)26)39(53)57-28/h5,8-9,12-14,25,27-29,31-33H,1,6-7,10-11,15-23H2,2-4H3,(H,42,52)(H,43,48)(H,44,49)(H,45,51)/b14-9-/t27-,28-,31+,32+,33+,41-/m1/s1.
What are the key properties of tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate?
tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate has a molecular weight of 838.98 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate is sourced from PubChem (CID 140665129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).