(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide

C45H60N6O10S — CID 71450382

IUPAC(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-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)N1CCC(CC1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1
InChIKeyDIXUBOKOVNHCON-VLCUGVTESA-N
MW877.07 g/mol
LogP4.61
Rot. Bonds10

About (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide

(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide (PubChem CID 71450382) has the molecular formula C45H60N6O10S and a molecular weight of 877.07 g/mol. Its IUPAC name is (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide
PubChem CID71450382
Molecular FormulaC45H60N6O10S
Molecular Weight877.07 g/mol
Exact Mass876.41
IUPAC Name(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-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)N1CCC(CC1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1
InChIKeyDIXUBOKOVNHCON-VLCUGVTESA-N
XLogP4.61
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-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,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide (CID 71450382) is (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-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)N1CCC(CC1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
The InChIKey is DIXUBOKOVNHCON-VLCUGVTESA-N. The full InChI is InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1.
What are the key properties of (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide?
(3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide has a molecular weight of 877.07 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,19E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,15-dioxa-6,9,11,25-tetrazapentacyclo[19.6.2.211,14.13,6.024,28]dotriaconta-1(27),19,21(29),22,24(28),25-hexaene-5-carboxamide is sourced from PubChem (CID 71450382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).