2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid

C31H37N3O5S — CID 164866278

About 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid

2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid (PubChem CID 164866278) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid
• PubChem CID: 164866278
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid
• SMILES: Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](OCC(=O)O)C3)s2)c1
• InChI: InChI=1S/C31H37N3O5S/c1-19-6-8-25(39-26-15-32-16-26)14-28(19)31(37)34-20(2)21-4-3-5-22(12-21)29-11-10-27(40-29)17-33-23-7-9-24(13-23)38-18-30(35)36/h3-6,8,10-12,14,20,23-24,26,32-33H,7,9,13,15-18H2,1-2H3,(H,34,37)(H,35,36)/t20-,23+,24-/m1/s1
• InChIKey: WBUFWHPURQSIEU-FGCOXFRFSA-N
• XLogP: 4.68
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid?

The IUPAC name of 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid (CID 164866278) is 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid.

What is the SMILES notation for 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid?

The canonical SMILES for 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid is Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](OCC(=O)O)C3)s2)c1.

What is the InChIKey of 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid?

The InChIKey is WBUFWHPURQSIEU-FGCOXFRFSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-19-6-8-25(39-26-15-32-16-26)14-28(19)31(37)34-20(2)21-4-3-5-22(12-21)29-11-10-27(40-29)17-33-23-7-9-24(13-23)38-18-30(35)36/h3-6,8,10-12,14,20,23-24,26,32-33H,7,9,13,15-18H2,1-2H3,(H,34,37)(H,35,36)/t20-,23+,24-/m1/s1.

What are the key properties of 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid?

2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid has a molecular weight of 563.72 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid is sourced from PubChem (CID 164866278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).