methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate

C36H49N3O7 — CID 160566174

IUPACmethyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C36H49N3O7/c1-20-29-19-39(31(20)35(42)44-6)34(41)25(36(2,3)4)18-30(40)46-32-22-13-12-21(16-22)24(32)10-8-7-9-11-27-33(45-29)38-28-17-23(43-5)14-15-26(28)37-27/h14-15,17,20-22,24-25,29,31-32H,7-13,16,18-19H2,1-6H3/t20-,21-,22+,24-,25-,29+,31+,32-/m1/s1
InChIKeyCOPVWNYNOKADIC-GRIQVRLPSA-N
MW635.80 g/mol
LogP5.53
Rot. Bonds2

About methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate

methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate (PubChem CID 160566174) has the molecular formula C36H49N3O7 and a molecular weight of 635.80 g/mol. Its IUPAC name is methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate
PubChem CID160566174
Molecular FormulaC36H49N3O7
Molecular Weight635.80 g/mol
Exact Mass635.36
IUPAC Namemethyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C36H49N3O7/c1-20-29-19-39(31(20)35(42)44-6)34(41)25(36(2,3)4)18-30(40)46-32-22-13-12-21(16-22)24(32)10-8-7-9-11-27-33(45-29)38-28-17-23(43-5)14-15-26(28)37-27/h14-15,17,20-22,24-25,29,31-32H,7-13,16,18-19H2,1-6H3/t20-,21-,22+,24-,25-,29+,31+,32-/m1/s1
InChIKeyCOPVWNYNOKADIC-GRIQVRLPSA-N
XLogP5.53
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate with MolForge

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Related Compounds

(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde
CID 157176891
tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
CID 158280810
(1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)
CID 159889598
(1R,2R,19S,20S,21R,24S,28R,29S)-21-acetyl-24-tert-butyl-20-fluoro-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione
CID 129154319
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
CID 158476745
(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
CID 158893052
tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
CID 158906162
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
CID 159892083
(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 131996780
methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 159962316
(1S,18R,20R,24S,27S,28S)-24-tert-butyl-7,28-dimethoxy-20-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
CID 158172137
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
CID 157378595

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate?
The IUPAC name of methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate (CID 160566174) is methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate.
What is the SMILES notation for methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate?
The canonical SMILES for methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate is COC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2.
What is the InChIKey of methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate?
The InChIKey is COPVWNYNOKADIC-GRIQVRLPSA-N. The full InChI is InChI=1S/C36H49N3O7/c1-20-29-19-39(31(20)35(42)44-6)34(41)25(36(2,3)4)18-30(40)46-32-22-13-12-21(16-22)24(32)10-8-7-9-11-27-33(45-29)38-28-17-23(43-5)14-15-26(28)37-27/h14-15,17,20-22,24-25,29,31-32H,7-13,16,18-19H2,1-6H3/t20-,21-,22+,24-,25-,29+,31+,32-/m1/s1.
What are the key properties of methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate?
methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate has a molecular weight of 635.80 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate is sourced from PubChem (CID 160566174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).