5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid

C25H35NO5 — CID 110147623

IUPAC5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@H]1C(C)(C)O2
InChIInChI=1S/C25H35NO5/c1-24(2,3)15-9-10-19-16(13-15)23-17(25(4,5)31-19)14-18-20(30-23)11-12-26(18)21(27)7-6-8-22(28)29/h9-10,13,17-18,20,23H,6-8,11-12,14H2,1-5H3,(H,28,29)/t17-,18-,20-,23+/m1/s1
InChIKeyBXASMZXNSMBCID-MYJYVVNQSA-N
MW429.56 g/mol
LogP4.46
Rot. Bonds4

About 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid

5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid (PubChem CID 110147623) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
PubChem CID110147623
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@H]1C(C)(C)O2
InChIInChI=1S/C25H35NO5/c1-24(2,3)15-9-10-19-16(13-15)23-17(25(4,5)31-19)14-18-20(30-23)11-12-26(18)21(27)7-6-8-22(28)29/h9-10,13,17-18,20,23H,6-8,11-12,14H2,1-5H3,(H,28,29)/t17-,18-,20-,23+/m1/s1
InChIKeyBXASMZXNSMBCID-MYJYVVNQSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
CID 110147625
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
CID 110144168
4-[(1S,10S,12S,17S)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-4-oxobutanoic acid
CID 110157122
N-[6-[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-6-oxohexyl]acetamide
CID 110147830
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110144207
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(3-methyl-2-pyridinyl)methanone
CID 110144218
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110148038
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166543
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
CID 110147793
2-[2-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-2-oxoethoxy]acetic acid
CID 110160232

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid (CID 110147623) is 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid is CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)CCCC(=O)O)[C@@H]3C[C@H]1C(C)(C)O2.
What is the InChIKey of 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid?
The InChIKey is BXASMZXNSMBCID-MYJYVVNQSA-N. The full InChI is InChI=1S/C25H35NO5/c1-24(2,3)15-9-10-19-16(13-15)23-17(25(4,5)31-19)14-18-20(30-23)11-12-26(18)21(27)7-6-8-22(28)29/h9-10,13,17-18,20,23H,6-8,11-12,14H2,1-5H3,(H,28,29)/t17-,18-,20-,23+/m1/s1.
What are the key properties of 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid?
5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid has a molecular weight of 429.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110147623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).