(3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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

C44H52N6O9S — CID 25253492

IUPAC(3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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(C#N)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H52N6O9S/c1-5-28-21-44(28,41(53)49-60(55,56)30-13-14-30)48-38(51)35-19-29-23-50(35)40(52)37(26-9-6-7-10-26)47-42(54)58-24-43(2,3)16-8-11-27-18-33-32(20-36(27)57-4)31-15-12-25(22-45)17-34(31)46-39(33)59-29/h5,12,15,17-18,20,26,28-30,35,37H,1,6-11,13-14,16,19,21,23-24H2,2-4H3,(H,47,54)(H,48,51)(H,49,53)/t28-,29-,35+,37+,44-/m1/s1
InChIKeyUHBXSYLOQQKQEE-MQMVYYEBSA-N
MW841.00 g/mol
LogP4.93
Rot. Bonds8

About (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 25253492) has the molecular formula C44H52N6O9S and a molecular weight of 841.00 g/mol. Its IUPAC name is (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 CID25253492
Molecular FormulaC44H52N6O9S
Molecular Weight841.00 g/mol
Exact Mass840.35
IUPAC Name(3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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(C#N)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H52N6O9S/c1-5-28-21-44(28,41(53)49-60(55,56)30-13-14-30)48-38(51)35-19-29-23-50(35)40(52)37(26-9-6-7-10-26)47-42(54)58-24-43(2,3)16-8-11-27-18-33-32(20-36(27)57-4)31-15-12-25(22-45)17-34(31)46-39(33)59-29/h5,12,15,17-18,20,26,28-30,35,37H,1,6-11,13-14,16,19,21,23-24H2,2-4H3,(H,47,54)(H,48,51)(H,49,53)/t28-,29-,35+,37+,44-/m1/s1
InChIKeyUHBXSYLOQQKQEE-MQMVYYEBSA-N
XLogP4.93
TPSA206.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 25253492) is (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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(C#N)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 UHBXSYLOQQKQEE-MQMVYYEBSA-N. The full InChI is InChI=1S/C44H52N6O9S/c1-5-28-21-44(28,41(53)49-60(55,56)30-13-14-30)48-38(51)35-19-29-23-50(35)40(52)37(26-9-6-7-10-26)47-42(54)58-24-43(2,3)16-8-11-27-18-33-32(20-36(27)57-4)31-15-12-25(22-45)17-34(31)46-39(33)59-29/h5,12,15,17-18,20,26,28-30,35,37H,1,6-11,13-14,16,19,21,23-24H2,2-4H3,(H,47,54)(H,48,51)(H,49,53)/t28-,29-,35+,37+,44-/m1/s1.
What are the key properties of (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 841.00 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-24-cyano-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 25253492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).