(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide

C43H59N5O11S — CID 70898359

IUPAC(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide
SMILESCCOc1cc2c3cc(c(OC)cc3n1)CCCO[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1CC)O2
InChIInChI=1S/C43H59N5O11S/c1-4-27-23-43(27,41(51)47-60(53,54)29-16-17-29)46-39(49)32-20-28-24-48(32)40(50)38(25-11-7-6-8-12-25)45-42(52)59-34-15-9-14-33(34)57-18-10-13-26-19-30-31(21-35(26)55-3)44-37(56-5-2)22-36(30)58-28/h19,21-22,25,27-29,32-34,38H,4-18,20,23-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t27-,28-,32+,33+,34+,38+,43-/m1/s1
InChIKeyQWGMTHITTVTJBM-BAQRLCLLSA-N
MW854.04 g/mol
LogP4.44
Rot. Bonds10

About (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide

(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide (PubChem CID 70898359) has the molecular formula C43H59N5O11S and a molecular weight of 854.04 g/mol. Its IUPAC name is (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide
PubChem CID70898359
Molecular FormulaC43H59N5O11S
Molecular Weight854.04 g/mol
Exact Mass853.39
IUPAC Name(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide
SMILESCCOc1cc2c3cc(c(OC)cc3n1)CCCO[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1CC)O2
InChIInChI=1S/C43H59N5O11S/c1-4-27-23-43(27,41(51)47-60(53,54)29-16-17-29)46-39(49)32-20-28-24-48(32)40(50)38(25-11-7-6-8-12-25)45-42(52)59-34-15-9-14-33(34)57-18-10-13-26-19-30-31(21-35(26)55-3)44-37(56-5-2)22-36(30)58-28/h19,21-22,25,27-29,32-34,38H,4-18,20,23-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t27-,28-,32+,33+,34+,38+,43-/m1/s1
InChIKeyQWGMTHITTVTJBM-BAQRLCLLSA-N
XLogP4.44
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide (CID 70898359) is (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide is CCOc1cc2c3cc(c(OC)cc3n1)CCCO[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1CC)O2.
What is the InChIKey of (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide?
The InChIKey is QWGMTHITTVTJBM-BAQRLCLLSA-N. The full InChI is InChI=1S/C43H59N5O11S/c1-4-27-23-43(27,41(51)47-60(53,54)29-16-17-29)46-39(49)32-20-28-24-48(32)40(50)38(25-11-7-6-8-12-25)45-42(52)59-34-15-9-14-33(34)57-18-10-13-26-19-30-31(21-35(26)55-3)44-37(56-5-2)22-36(30)58-28/h19,21-22,25,27-29,32-34,38H,4-18,20,23-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t27-,28-,32+,33+,34+,38+,43-/m1/s1.
What are the key properties of (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide?
(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide has a molecular weight of 854.04 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide is sourced from PubChem (CID 70898359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).