(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C45H58N6O10S2 — CID 71450650

IUPAC(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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)CCCc1cc3c(cc(OCc4csc(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H58N6O10S2/c1-6-29-21-45(29,42(54)50-63(56,57)32-14-15-32)49-40(52)35-18-31-22-51(35)41(53)39(27-11-8-7-9-12-27)48-43(55)60-25-44(3,4)16-10-13-28-17-33-34(19-36(28)58-5)47-38(20-37(33)61-31)59-23-30-24-62-26(2)46-30/h6,17,19-20,24,27,29,31-32,35,39H,1,7-16,18,21-23,25H2,2-5H3,(H,48,55)(H,49,52)(H,50,54)/t29-,31-,35+,39+,45-/m1/s1
InChIKeyVOCVXFQWWJANMW-CUJPZGFNSA-N
MW907.12 g/mol
LogP5.64
Rot. Bonds11

About (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 71450650) has the molecular formula C45H58N6O10S2 and a molecular weight of 907.12 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
PubChem CID71450650
Molecular FormulaC45H58N6O10S2
Molecular Weight907.12 g/mol
Exact Mass906.37
IUPAC Name(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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)CCCc1cc3c(cc(OCc4csc(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H58N6O10S2/c1-6-29-21-45(29,42(54)50-63(56,57)32-14-15-32)49-40(52)35-18-31-22-51(35)41(53)39(27-11-8-7-9-12-27)48-43(55)60-25-44(3,4)16-10-13-28-17-33-34(19-36(28)58-5)47-38(20-37(33)61-31)59-23-30-24-62-26(2)46-30/h6,17,19-20,24,27,29,31-32,35,39H,1,7-16,18,21-23,25H2,2-5H3,(H,48,55)(H,49,52)(H,50,54)/t29-,31-,35+,39+,45-/m1/s1
InChIKeyVOCVXFQWWJANMW-CUJPZGFNSA-N
XLogP5.64
TPSA204.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.12
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 71450650) is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-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)CCCc1cc3c(cc(OCc4csc(C)n4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The InChIKey is VOCVXFQWWJANMW-CUJPZGFNSA-N. The full InChI is InChI=1S/C45H58N6O10S2/c1-6-29-21-45(29,42(54)50-63(56,57)32-14-15-32)49-40(52)35-18-31-22-51(35)41(53)39(27-11-8-7-9-12-27)48-43(55)60-25-44(3,4)16-10-13-28-17-33-34(19-36(28)58-5)47-38(20-37(33)61-31)59-23-30-24-62-26(2)46-30/h6,17,19-20,24,27,29,31-32,35,39H,1,7-16,18,21-23,25H2,2-5H3,(H,48,55)(H,49,52)(H,50,54)/t29-,31-,35+,39+,45-/m1/s1.
What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 907.12 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 71450650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).