3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid

C32H33N5O4S — CID 170312396

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCc1c(C(c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)ccc2c1nnn2C
InChIInChI=1S/C32H33N5O4S/c1-18-22(5-6-24-28(18)34-35-36(24)4)27(31(2,3)30(39)40)20-13-19-9-12-42-29(19)21(14-20)15-37-16-23-25(7-8-26(38)33-23)41-32(17-37)10-11-32/h5-9,12-14,27H,10-11,15-17H2,1-4H3,(H,33,38)(H,39,40)
InChIKeyKRJXCYSLRFJRTR-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.35
Rot. Bonds6

About 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 170312396) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID170312396
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCc1c(C(c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)ccc2c1nnn2C
InChIInChI=1S/C32H33N5O4S/c1-18-22(5-6-24-28(18)34-35-36(24)4)27(31(2,3)30(39)40)20-13-19-9-12-42-29(19)21(14-20)15-37-16-23-25(7-8-26(38)33-23)41-32(17-37)10-11-32/h5-9,12-14,27H,10-11,15-17H2,1-4H3,(H,33,38)(H,39,40)
InChIKeyKRJXCYSLRFJRTR-UHFFFAOYSA-N
XLogP5.35
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid with MolForge

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Related Compounds

3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoic acid
CID 170312336
(3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoic acid
CID 169261295
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(3S)-3-methyl-7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261562
3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 170312297
methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate
CID 169261544
methyl (3S)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate
CID 169261405
3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-[1-(2-hydroxy-2-methylpropyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 170312395
methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate
CID 169261399
(3R)-3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261327
ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 169261579
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 175162920
ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 169261577

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid (CID 170312396) is 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid is Cc1c(C(c2cc(CN3Cc4[nH]c(=O)ccc4OC4(CC4)C3)c3sccc3c2)C(C)(C)C(=O)O)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is KRJXCYSLRFJRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-18-22(5-6-24-28(18)34-35-36(24)4)27(31(2,3)30(39)40)20-13-19-9-12-42-29(19)21(14-20)15-37-16-23-25(7-8-26(38)33-23)41-32(17-37)10-11-32/h5-9,12-14,27H,10-11,15-17H2,1-4H3,(H,33,38)(H,39,40).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 583.71 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[7-[(7-oxospiro[5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepine-2,1'-cyclopropane]-4-yl)methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 170312396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).