(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide

C43H53N5O8S — CID 25138306

IUPAC(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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(nc1ccccc13)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H53N5O8S/c1-4-28-23-43(28,40(51)47-57(53,54)30-17-18-30)46-37(49)35-22-29-24-48(35)39(50)36(27-12-6-5-7-13-27)45-41(52)55-25-42(2,3)20-10-11-26-16-19-31-32-14-8-9-15-34(32)44-38(56-29)33(31)21-26/h4,8-9,14-16,19,21,27-30,35-36H,1,5-7,10-13,17-18,20,22-25H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/t28-,29-,35+,36+,43-/m1/s1
InChIKeyCLDPUUOLYBYJAS-RDXIEAEMSA-N
MW799.99 g/mol
LogP5.44
Rot. Bonds7

About (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide (PubChem CID 25138306) has the molecular formula C43H53N5O8S and a molecular weight of 799.99 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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide
PubChem CID25138306
Molecular FormulaC43H53N5O8S
Molecular Weight799.99 g/mol
Exact Mass799.36
IUPAC Name(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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(nc1ccccc13)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H53N5O8S/c1-4-28-23-43(28,40(51)47-57(53,54)30-17-18-30)46-37(49)35-22-29-24-48(35)39(50)36(27-12-6-5-7-13-27)45-41(52)55-25-42(2,3)20-10-11-26-16-19-31-32-14-8-9-15-34(32)44-38(56-29)33(31)21-26/h4,8-9,14-16,19,21,27-30,35-36H,1,5-7,10-13,17-18,20,22-25H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/t28-,29-,35+,36+,43-/m1/s1
InChIKeyCLDPUUOLYBYJAS-RDXIEAEMSA-N
XLogP5.44
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.99
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide (CID 25138306) is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-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(nc1ccccc13)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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide?
The InChIKey is CLDPUUOLYBYJAS-RDXIEAEMSA-N. The full InChI is InChI=1S/C43H53N5O8S/c1-4-28-23-43(28,40(51)47-57(53,54)30-17-18-30)46-37(49)35-22-29-24-48(35)39(50)36(27-12-6-5-7-13-27)45-41(52)55-25-42(2,3)20-10-11-26-16-19-31-32-14-8-9-15-34(32)44-38(56-29)33(31)21-26/h4,8-9,14-16,19,21,27-30,35-36H,1,5-7,10-13,17-18,20,22-25H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/t28-,29-,35+,36+,43-/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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide?
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide has a molecular weight of 799.99 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21,23,25-heptaene-5-carboxamide is sourced from PubChem (CID 25138306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).