(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

C43H55N5O10S — CID 71455753

IUPAC(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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]1CCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9-/t25-,28-,29-,33+,34-,38+,43-/m1/s1
InChIKeyMWVCOSKHVKYOCV-SPKZTNBISA-N
MW834.00 g/mol
LogP4.92
Rot. Bonds10

About (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (PubChem CID 71455753) has the molecular formula C43H55N5O10S and a molecular weight of 834.00 g/mol. Its IUPAC name is (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
PubChem CID71455753
Molecular FormulaC43H55N5O10S
Molecular Weight834.00 g/mol
Exact Mass833.37
IUPAC Name(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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]1CCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9-/t25-,28-,29-,33+,34-,38+,43-/m1/s1
InChIKeyMWVCOSKHVKYOCV-SPKZTNBISA-N
XLogP4.92
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.00
LogP ≤ 54.92
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,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (CID 71455753) is (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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]1CCC[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,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The InChIKey is MWVCOSKHVKYOCV-SPKZTNBISA-N. The full InChI is InChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9-/t25-,28-,29-,33+,34-,38+,43-/m1/s1.
What are the key properties of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide has a molecular weight of 834.00 g/mol, XLogP of 4.92, 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,16S,18E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is sourced from PubChem (CID 71455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).