3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C31H34N4O3 — CID 134588633

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC[C@@H]1CN([C@@H]2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc32)Cc2ccccc2O1
InChIInChI=1S/C31H34N4O3/c1-4-23-18-35(17-22-7-5-6-8-29(22)38-23)27-13-11-20-9-10-21(15-26(20)27)25(16-30(36)37)24-12-14-28-31(19(24)2)32-33-34(28)3/h5-10,12,14-15,23,25,27H,4,11,13,16-18H2,1-3H3,(H,36,37)/t23-,25?,27-/m1/s1
InChIKeyWGUUQPVTRANTSM-TXQBPDISSA-N
MW510.64 g/mol
LogP5.54
Rot. Bonds6

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 134588633) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID134588633
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC[C@@H]1CN([C@@H]2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc32)Cc2ccccc2O1
InChIInChI=1S/C31H34N4O3/c1-4-23-18-35(17-22-7-5-6-8-29(22)38-23)27-13-11-20-9-10-21(15-26(20)27)25(16-30(36)37)24-12-14-28-31(19(24)2)32-33-34(28)3/h5-10,12,14-15,23,25,27H,4,11,13,16-18H2,1-3H3,(H,36,37)/t23-,25?,27-/m1/s1
InChIKeyWGUUQPVTRANTSM-TXQBPDISSA-N
XLogP5.54
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 134588633) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is CC[C@@H]1CN([C@@H]2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc32)Cc2ccccc2O1.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is WGUUQPVTRANTSM-TXQBPDISSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-4-23-18-35(17-22-7-5-6-8-29(22)38-23)27-13-11-20-9-10-21(15-26(20)27)25(16-30(36)37)24-12-14-28-31(19(24)2)32-33-34(28)3/h5-10,12,14-15,23,25,27H,4,11,13,16-18H2,1-3H3,(H,36,37)/t23-,25?,27-/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 134588633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).