(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide

C43H52FN5O9S — CID 25254127

IUPAC(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(F)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H52FN5O9S/c1-5-26-21-43(26,40(52)48-59(54,55)29-13-14-29)47-37(50)34-19-28-22-49(34)39(51)36(24-9-6-7-10-24)46-41(53)57-23-42(2,3)16-8-11-25-17-32-31(20-35(25)56-4)30-15-12-27(44)18-33(30)45-38(32)58-28/h5,12,15,17-18,20,24,26,28-29,34,36H,1,6-11,13-14,16,19,21-23H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t26-,28-,34+,36+,43-/m1/s1
InChIKeyPYSHPKAVUAZHEC-CUIYCDBZSA-N
MW833.98 g/mol
LogP5.20
Rot. Bonds8

About (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide

(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide (PubChem CID 25254127) has the molecular formula C43H52FN5O9S and a molecular weight of 833.98 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
PubChem CID25254127
Molecular FormulaC43H52FN5O9S
Molecular Weight833.98 g/mol
Exact Mass833.35
IUPAC Name(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(F)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H52FN5O9S/c1-5-26-21-43(26,40(52)48-59(54,55)29-13-14-29)47-37(50)34-19-28-22-49(34)39(51)36(24-9-6-7-10-24)46-41(53)57-23-42(2,3)16-8-11-25-17-32-31(20-35(25)56-4)30-15-12-27(44)18-33(30)45-38(32)58-28/h5,12,15,17-18,20,24,26,28-29,34,36H,1,6-11,13-14,16,19,21-23H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t26-,28-,34+,36+,43-/m1/s1
InChIKeyPYSHPKAVUAZHEC-CUIYCDBZSA-N
XLogP5.20
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.98
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide (CID 25254127) is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(F)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The InChIKey is PYSHPKAVUAZHEC-CUIYCDBZSA-N. The full InChI is InChI=1S/C43H52FN5O9S/c1-5-26-21-43(26,40(52)48-59(54,55)29-13-14-29)47-37(50)34-19-28-22-49(34)39(51)36(24-9-6-7-10-24)46-41(53)57-23-42(2,3)16-8-11-25-17-32-31(20-35(25)56-4)30-15-12-27(44)18-33(30)45-38(32)58-28/h5,12,15,17-18,20,24,26,28-29,34,36H,1,6-11,13-14,16,19,21-23H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t26-,28-,34+,36+,43-/m1/s1.
What are the key properties of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide has a molecular weight of 833.98 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24-fluoro-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide is sourced from PubChem (CID 25254127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).