(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

C33H38N6O4S — CID 169261327

IUPAC(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(nnn4CCN(C)C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C33H38N6O4S/c1-5-24-18-38(19-27-29(43-24)8-9-30(40)34-27)17-23-15-22(14-21-10-13-44-33(21)23)26(16-31(41)42)25-6-7-28-32(20(25)2)35-36-39(28)12-11-37(3)4/h6-10,13-15,24,26H,5,11-12,16-19H2,1-4H3,(H,34,40)(H,41,42)/t24-,26-/m1/s1
InChIKeyZNZLXWVPQCXATD-AOYPEHQESA-N
MW614.77 g/mol
LogP4.98
Rot. Bonds10

About (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

(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 (PubChem CID 169261327) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169261327
Molecular FormulaC33H38N6O4S
Molecular Weight614.77 g/mol
Exact Mass614.27
IUPAC Name(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(nnn4CCN(C)C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C33H38N6O4S/c1-5-24-18-38(19-27-29(43-24)8-9-30(40)34-27)17-23-15-22(14-21-10-13-44-33(21)23)26(16-31(41)42)25-6-7-28-32(20(25)2)35-36-39(28)12-11-37(3)4/h6-10,13-15,24,26H,5,11-12,16-19H2,1-4H3,(H,34,40)(H,41,42)/t24-,26-/m1/s1
InChIKeyZNZLXWVPQCXATD-AOYPEHQESA-N
XLogP4.98
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(nnn4CCN(C)C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of (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?
The InChIKey is ZNZLXWVPQCXATD-AOYPEHQESA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-5-24-18-38(19-27-29(43-24)8-9-30(40)34-27)17-23-15-22(14-21-10-13-44-33(21)23)26(16-31(41)42)25-6-7-28-32(20(25)2)35-36-39(28)12-11-37(3)4/h6-10,13-15,24,26H,5,11-12,16-19H2,1-4H3,(H,34,40)(H,41,42)/t24-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.77 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).