methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate

C32H43N3O8 — CID 59279926

IUPACmethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2
InChIInChI=1S/C32H43N3O8/c1-32(2)12-8-11-20-13-22-23(15-25(20)40-3)33-27(36)16-26(22)43-21-14-24(30(38)41-4)35(17-21)29(37)28(34-31(39)42-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,33,36)(H,34,39)/t21-,24+,28+/m1/s1
InChIKeySMBJVXAFQKFWJZ-NZRVCZAQSA-N
MW597.71 g/mol
LogP4.10
Rot. Bonds3

About methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate

methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate (PubChem CID 59279926) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate
PubChem CID59279926
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC Namemethyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2
InChIInChI=1S/C32H43N3O8/c1-32(2)12-8-11-20-13-22-23(15-25(20)40-3)33-27(36)16-26(22)43-21-14-24(30(38)41-4)35(17-21)29(37)28(34-31(39)42-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,33,36)(H,34,39)/t21-,24+,28+/m1/s1
InChIKeySMBJVXAFQKFWJZ-NZRVCZAQSA-N
XLogP4.10
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate?
The IUPAC name of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate (CID 59279926) is methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate.
What is the SMILES notation for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate?
The canonical SMILES for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(=O)[nH]c3cc1OC)O2.
What is the InChIKey of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate?
The InChIKey is SMBJVXAFQKFWJZ-NZRVCZAQSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-32(2)12-8-11-20-13-22-23(15-25(20)40-3)33-27(36)16-26(22)43-21-14-24(30(38)41-4)35(17-21)29(37)28(34-31(39)42-18-32)19-9-6-5-7-10-19/h13,15-16,19,21,24,28H,5-12,14,17-18H2,1-4H3,(H,33,36)(H,34,39)/t21-,24+,28+/m1/s1.
What are the key properties of methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate?
methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate is sourced from PubChem (CID 59279926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).