(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H34N6O3S — CID 169261349

About (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261349) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
• PubChem CID: 169261349
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(NC)ccc2O1
• InChI: InChI=1S/C31H34N6O3S/c1-5-22-16-37(17-25-27(40-22)8-9-28(32-3)33-25)15-21-13-20(12-19-10-11-41-31(19)21)24(14-29(38)39)23-6-7-26-30(18(23)2)34-35-36(26)4/h6-13,22,24H,5,14-17H2,1-4H3,(H,32,33)(H,38,39)/t22-,24+/m1/s1
• InChIKey: VRNLFCIKYNUYGP-VWNXMTODSA-N
• XLogP: 5.71
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261349) is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The canonical SMILES for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[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(nnn4C)c3C)cc3ccsc23)Cc2nc(NC)ccc2O1.

What is the InChIKey of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

The InChIKey is VRNLFCIKYNUYGP-VWNXMTODSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-5-22-16-37(17-25-27(40-22)8-9-28(32-3)33-25)15-21-13-20(12-19-10-11-41-31(19)21)24(14-29(38)39)23-6-7-26-30(18(23)2)34-35-36(26)4/h6-13,22,24H,5,14-17H2,1-4H3,(H,32,33)(H,38,39)/t22-,24+/m1/s1.

What are the key properties of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 570.72 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(methylamino)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).