(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide

C44H57N5O10S — CID 71461174

IUPAC(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H57N5O10S/c1-4-29-24-44(29,42(52)48-60(54,55)31-18-19-31)47-40(50)34-21-30-25-49(34)41(51)39(27-13-7-6-8-14-27)46-43(53)59-35-17-10-9-12-26(35)15-11-16-28-20-32-33(22-36(28)56-3)45-38(57-5-2)23-37(32)58-30/h4,11,16,20,22-23,26-27,29-31,34-35,39H,1,5-10,12-15,17-19,21,24-25H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/b16-11-/t26-,29+,30+,34-,35+,39-,44+/m0/s1
InChIKeyDMHDFSSOXNVSGH-WAPVFSNBSA-N
MW848.03 g/mol
LogP5.31
Rot. Bonds10

About (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide

(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide (PubChem CID 71461174) has the molecular formula C44H57N5O10S and a molecular weight of 848.03 g/mol. Its IUPAC name is (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide
PubChem CID71461174
Molecular FormulaC44H57N5O10S
Molecular Weight848.03 g/mol
Exact Mass847.38
IUPAC Name(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H57N5O10S/c1-4-29-24-44(29,42(52)48-60(54,55)31-18-19-31)47-40(50)34-21-30-25-49(34)41(51)39(27-13-7-6-8-14-27)46-43(53)59-35-17-10-9-12-26(35)15-11-16-28-20-32-33(22-36(28)56-3)45-38(57-5-2)23-37(32)58-30/h4,11,16,20,22-23,26-27,29-31,34-35,39H,1,5-10,12-15,17-19,21,24-25H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/b16-11-/t26-,29+,30+,34-,35+,39-,44+/m0/s1
InChIKeyDMHDFSSOXNVSGH-WAPVFSNBSA-N
XLogP5.31
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.03
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide (CID 71461174) is (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The InChIKey is DMHDFSSOXNVSGH-WAPVFSNBSA-N. The full InChI is InChI=1S/C44H57N5O10S/c1-4-29-24-44(29,42(52)48-60(54,55)31-18-19-31)47-40(50)34-21-30-25-49(34)41(51)39(27-13-7-6-8-14-27)46-43(53)59-35-17-10-9-12-26(35)15-11-16-28-20-32-33(22-36(28)56-3)45-38(57-5-2)23-37(32)58-30/h4,11,16,20,22-23,26-27,29-31,34-35,39H,1,5-10,12-15,17-19,21,24-25H2,2-3H3,(H,46,53)(H,47,50)(H,48,52)/b16-11-/t26-,29+,30+,34-,35+,39-,44+/m0/s1.
What are the key properties of (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
(3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide has a molecular weight of 848.03 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,12R,17S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11-dioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,17.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide is sourced from PubChem (CID 71461174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).