tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate

C25H35N3O7 — CID 125415919

IUPACtert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@@H]1O
InChIInChI=1S/C25H35N3O7/c1-25(2,3)35-24(32)28-14-15-12-18(28)23(31)26-13-21-19(29)9-8-16(34-21)10-11-33-20-7-5-4-6-17(20)22(30)27-15/h4-7,15-16,18-19,21,29H,8-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,16-,18-,19-,21+/m0/s1
InChIKeyNGGQNDICRAPUEY-HKWIXDGRSA-N
MW489.57 g/mol
LogP1.60
Rot. Bonds

About tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate

tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate (PubChem CID 125415919) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate
PubChem CID125415919
Molecular FormulaC25H35N3O7
Molecular Weight489.57 g/mol
Exact Mass489.25
IUPAC Nametert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@@H]1O
InChIInChI=1S/C25H35N3O7/c1-25(2,3)35-24(32)28-14-15-12-18(28)23(31)26-13-21-19(29)9-8-16(34-21)10-11-33-20-7-5-4-6-17(20)22(30)27-15/h4-7,15-16,18-19,21,29H,8-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,16-,18-,19-,21+/m0/s1
InChIKeyNGGQNDICRAPUEY-HKWIXDGRSA-N
XLogP1.60
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate with MolForge

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Related Compounds

(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
(1R,5S,8S,20S,23S)-6-(cyclopropylmethyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415955
(1R,5S,8S,20S,23S)-N-ethyl-23-hydroxy-4,10-dioxo-14-propan-2-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-6-carboxamide
CID 172883711
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
(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
(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165061
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
(1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415794
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-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 125415882
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
(1R,5S,21S,24S)-24-hydroxy-7-[(4-methylsulfonylphenyl)methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165081
N-[(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate?
The IUPAC name of tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate (CID 125415919) is tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3ccccc3C(=O)N2)CC[C@@H]1O.
What is the InChIKey of tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate?
The InChIKey is NGGQNDICRAPUEY-HKWIXDGRSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-25(2,3)35-24(32)28-14-15-12-18(28)23(31)26-13-21-19(29)9-8-16(34-21)10-11-33-20-7-5-4-6-17(20)22(30)27-15/h4-7,15-16,18-19,21,29H,8-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,16-,18-,19-,21+/m0/s1.
What are the key properties of tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate?
tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate is sourced from PubChem (CID 125415919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).