4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid

C26H30N2O5 — CID 110147921

IUPAC4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(CC(=O)Nc4ccc(C(=O)O)cc4)[C@H]3C[C@@H]21
InChIInChI=1S/C26H30N2O5/c1-26(2)19-14-20-22(32-24(19)18-6-3-4-7-21(18)33-26)8-5-13-28(20)15-23(29)27-17-11-9-16(10-12-17)25(30)31/h3-4,6-7,9-12,19-20,22,24H,5,8,13-15H2,1-2H3,(H,27,29)(H,30,31)/t19-,20-,22-,24+/m0/s1
InChIKeySWVGMQNIDZHARZ-CGCKEFBRSA-N
MW450.54 g/mol
LogP4.11
Rot. Bonds4

About 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid

4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid (PubChem CID 110147921) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
PubChem CID110147921
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(CC(=O)Nc4ccc(C(=O)O)cc4)[C@H]3C[C@@H]21
InChIInChI=1S/C26H30N2O5/c1-26(2)19-14-20-22(32-24(19)18-6-3-4-7-21(18)33-26)8-5-13-28(20)15-23(29)27-17-11-9-16(10-12-17)25(30)31/h3-4,6-7,9-12,19-20,22,24H,5,8,13-15H2,1-2H3,(H,27,29)(H,30,31)/t19-,20-,22-,24+/m0/s1
InChIKeySWVGMQNIDZHARZ-CGCKEFBRSA-N
XLogP4.11
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147946
2-[4-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]phenoxy]acetic acid
CID 110147854
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
2-[[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]acetyl]amino]benzoic acid
CID 110147929
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147561
(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-[2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110157234
4-[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]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 110166529
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 11931448
4-[2-[(1R,10R,12R,17R)-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]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148075
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid (CID 110147921) is 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(CC(=O)Nc4ccc(C(=O)O)cc4)[C@H]3C[C@@H]21.
What is the InChIKey of 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid?
The InChIKey is SWVGMQNIDZHARZ-CGCKEFBRSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2)19-14-20-22(32-24(19)18-6-3-4-7-21(18)33-26)8-5-13-28(20)15-23(29)27-17-11-9-16(10-12-17)25(30)31/h3-4,6-7,9-12,19-20,22,24H,5,8,13-15H2,1-2H3,(H,27,29)(H,30,31)/t19-,20-,22-,24+/m0/s1.
What are the key properties of 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid?
4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 110147921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).