(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide

C40H53N5O10S — CID 59279831

IUPAC(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H53N5O10S/c1-5-25-20-40(25,37(49)44-56(51,52)27-13-14-27)43-35(47)30-17-26-21-45(30)36(48)34(23-10-7-6-8-11-23)42-38(50)54-22-39(2,3)15-9-12-24-16-28-29(18-31(24)53-4)41-33(46)19-32(28)55-26/h5,16,18-19,23,25-27,30,34H,1,6-15,17,20-22H2,2-4H3,(H,41,46)(H,42,50)(H,43,47)(H,44,49)/t25-,26+,30-,34-,40?/m0/s1
InChIKeyKDDHPKUUHUWHBV-JDTLVUJVSA-N
MW795.96 g/mol
LogP3.59
Rot. Bonds8

About (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide (PubChem CID 59279831) has the molecular formula C40H53N5O10S and a molecular weight of 795.96 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide
PubChem CID59279831
Molecular FormulaC40H53N5O10S
Molecular Weight795.96 g/mol
Exact Mass795.35
IUPAC Name(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide
SMILESC=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H53N5O10S/c1-5-25-20-40(25,37(49)44-56(51,52)27-13-14-27)43-35(47)30-17-26-21-45(30)36(48)34(23-10-7-6-8-11-23)42-38(50)54-22-39(2,3)15-9-12-24-16-28-29(18-31(24)53-4)41-33(46)19-32(28)55-26/h5,16,18-19,23,25-27,30,34H,1,6-15,17,20-22H2,2-4H3,(H,41,46)(H,42,50)(H,43,47)(H,44,49)/t25-,26+,30-,34-,40?/m0/s1
InChIKeyKDDHPKUUHUWHBV-JDTLVUJVSA-N
XLogP3.59
TPSA202.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.96
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide (CID 59279831) is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide?
The InChIKey is KDDHPKUUHUWHBV-JDTLVUJVSA-N. The full InChI is InChI=1S/C40H53N5O10S/c1-5-25-20-40(25,37(49)44-56(51,52)27-13-14-27)43-35(47)30-17-26-21-45(30)36(48)34(23-10-7-6-8-11-23)42-38(50)54-22-39(2,3)15-9-12-24-16-28-29(18-31(24)53-4)41-33(46)19-32(28)55-26/h5,16,18-19,23,25-27,30,34H,1,6-15,17,20-22H2,2-4H3,(H,41,46)(H,42,50)(H,43,47)(H,44,49)/t25-,26+,30-,34-,40?/m0/s1.
What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide?
(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide has a molecular weight of 795.96 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide is sourced from PubChem (CID 59279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).