(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

C30H39N5O3 — CID 142376531

IUPAC(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc2c1nnn2C
InChIInChI=1S/C30H39N5O3/c1-18-21(11-13-24-27(18)31-32-34(24)7)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17H2,1-7H3,(H,37,38)/t23?,26-/m1/s1
InChIKeyQNATVVJGTMXXIU-ANWICMFUSA-N
MW517.67 g/mol
LogP4.31
Rot. Bonds5

About (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 142376531) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID142376531
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc2c1nnn2C
InChIInChI=1S/C30H39N5O3/c1-18-21(11-13-24-27(18)31-32-34(24)7)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17H2,1-7H3,(H,37,38)/t23?,26-/m1/s1
InChIKeyQNATVVJGTMXXIU-ANWICMFUSA-N
XLogP4.31
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 155348771
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
CID 134588421
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155730560
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid
CID 166930960
3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 155730725
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 142376531) is (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc2c1nnn2C.
What is the InChIKey of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is QNATVVJGTMXXIU-ANWICMFUSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-18-21(11-13-24-27(18)31-32-34(24)7)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17H2,1-7H3,(H,37,38)/t23?,26-/m1/s1.
What are the key properties of (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 517.67 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 142376531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).