(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide

C41H52N6O8S — CID 25252876

IUPAC(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1nccn13)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H52N6O8S/c1-4-27-22-41(27,38(50)45-56(52,53)29-13-14-29)44-36(48)32-20-28-23-47(32)37(49)35(26-10-6-5-7-11-26)43-39(51)54-24-40(2,3)16-8-9-25-12-15-31-30(19-25)33(55-28)21-34-42-17-18-46(31)34/h4,12,15,17-19,21,26-29,32,35H,1,5-11,13-14,16,20,22-24H2,2-3H3,(H,43,51)(H,44,48)(H,45,50)/t27-,28-,32+,35+,41-/m1/s1
InChIKeyIXYYAKUGJNYTAY-HHTXIVHBSA-N
MW788.97 g/mol
LogP4.54
Rot. Bonds7

About (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide (PubChem CID 25252876) has the molecular formula C41H52N6O8S and a molecular weight of 788.97 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
PubChem CID25252876
Molecular FormulaC41H52N6O8S
Molecular Weight788.97 g/mol
Exact Mass788.36
IUPAC Name(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1nccn13)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H52N6O8S/c1-4-27-22-41(27,38(50)45-56(52,53)29-13-14-29)44-36(48)32-20-28-23-47(32)37(49)35(26-10-6-5-7-11-26)43-39(51)54-24-40(2,3)16-8-9-25-12-15-31-30(19-25)33(55-28)21-34-42-17-18-46(31)34/h4,12,15,17-19,21,26-29,32,35H,1,5-11,13-14,16,20,22-24H2,2-3H3,(H,43,51)(H,44,48)(H,45,50)/t27-,28-,32+,35+,41-/m1/s1
InChIKeyIXYYAKUGJNYTAY-HHTXIVHBSA-N
XLogP4.54
TPSA177.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.97
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide (CID 25252876) is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1nccn13)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?
The InChIKey is IXYYAKUGJNYTAY-HHTXIVHBSA-N. The full InChI is InChI=1S/C41H52N6O8S/c1-4-27-22-41(27,38(50)45-56(52,53)29-13-14-29)44-36(48)32-20-28-23-47(32)37(49)35(26-10-6-5-7-11-26)43-39(51)54-24-40(2,3)16-8-9-25-12-15-31-30(19-25)33(55-28)21-34-42-17-18-46(31)34/h4,12,15,17-19,21,26-29,32,35H,1,5-11,13-14,16,20,22-24H2,2-3H3,(H,43,51)(H,44,48)(H,45,50)/t27-,28-,32+,35+,41-/m1/s1.
What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide has a molecular weight of 788.97 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide is sourced from PubChem (CID 25252876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).