tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate

C31H39N3O7 — CID 122165462

IUPACtert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3
InChIInChI=1S/C31H39N3O7/c1-31(2,3)41-30(38)33-14-15-34-24(19-33)28(36)32-18-27-25(35)12-10-22(40-27)13-16-39-26-17-21(9-11-23(26)29(34)37)20-7-5-4-6-8-20/h4-9,11,17,22,24-25,27,35H,10,12-16,18-19H2,1-3H3,(H,32,36)/t22-,24-,25-,27+/m0/s1
InChIKeyFEGTWTFHSCHPHT-WVAUJHLCSA-N
MW565.67 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate

tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate (PubChem CID 122165462) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate
PubChem CID122165462
Molecular FormulaC31H39N3O7
Molecular Weight565.67 g/mol
Exact Mass565.28
IUPAC Nametert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3
InChIInChI=1S/C31H39N3O7/c1-31(2,3)41-30(38)33-14-15-34-24(19-33)28(36)32-18-27-25(35)12-10-22(40-27)13-16-39-26-17-21(9-11-23(26)29(34)37)20-7-5-4-6-8-20/h4-9,11,17,22,24-25,27,35H,10,12-16,18-19H2,1-3H3,(H,32,36)/t22-,24-,25-,27+/m0/s1
InChIKeyFEGTWTFHSCHPHT-WVAUJHLCSA-N
XLogP3.22
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate with MolForge

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Related Compounds

(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165383
(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165391
(1R,5S,21S,24S)-24-hydroxy-7-methyl-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165100
(1R,5S,8S,20S,23S)-6-cyclobutyl-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416034
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
CID 122165241
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165415
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 125415997
(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415840
4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate?
The IUPAC name of tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate (CID 122165462) is tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3.
What is the InChIKey of tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate?
The InChIKey is FEGTWTFHSCHPHT-WVAUJHLCSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-31(2,3)41-30(38)33-14-15-34-24(19-33)28(36)32-18-27-25(35)12-10-22(40-27)13-16-39-26-17-21(9-11-23(26)29(34)37)20-7-5-4-6-8-20/h4-9,11,17,22,24-25,27,35H,10,12-16,18-19H2,1-3H3,(H,32,36)/t22-,24-,25-,27+/m0/s1.
What are the key properties of tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate?
tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate has a molecular weight of 565.67 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate is sourced from PubChem (CID 122165462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).