(3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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

C31H33N5O4S — CID 176510902

About (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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

(3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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 (PubChem CID 176510902) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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.

Molecular Properties

• Compound Name: (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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
• PubChem CID: 176510902
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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
• SMILES: Cc1c([C@H](CC(=O)O)c2cc(CN3CC4(CC4)Oc4ccc(=O)[nH]c4[C@H]3C)c3sccc3c2)ccc2c1NNN2C
• InChI: InChI=1S/C31H33N5O4S/c1-17-22(4-5-24-28(17)33-34-35(24)3)23(14-27(38)39)20-12-19-8-11-41-30(19)21(13-20)15-36-16-31(9-10-31)40-25-6-7-26(37)32-29(25)18(36)2/h4-8,11-13,18,23,33-34H,9-10,14-16H2,1-3H3,(H,32,37)(H,38,39)/t18-,23-/m1/s1
• InChIKey: SSAVLGFDBWXIMZ-WZONZLPQSA-N
• XLogP: 5.27
• TPSA: 109.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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?

The IUPAC name of (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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 176510902) is (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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.

What is the SMILES notation for (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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?

The canonical SMILES for (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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 is Cc1c([C@H](CC(=O)O)c2cc(CN3CC4(CC4)Oc4ccc(=O)[nH]c4[C@H]3C)c3sccc3c2)ccc2c1NNN2C.

What is the InChIKey of (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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?

The InChIKey is SSAVLGFDBWXIMZ-WZONZLPQSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-17-22(4-5-24-28(17)33-34-35(24)3)23(14-27(38)39)20-12-19-8-11-41-30(19)21(13-20)15-36-16-31(9-10-31)40-25-6-7-26(37)32-29(25)18(36)2/h4-8,11-13,18,23,33-34H,9-10,14-16H2,1-3H3,(H,32,37)(H,38,39)/t18-,23-/m1/s1.

What are the key properties of (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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?

(3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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 has a molecular weight of 571.70 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(5R)-5-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 is sourced from PubChem (CID 176510902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).