cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate

C26H32F2N4O4S — CID 67371273

About cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate

cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate (PubChem CID 67371273) has the molecular formula C26H32F2N4O4S and a molecular weight of 534.63 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate
• PubChem CID: 67371273
• Molecular Formula: C26H32F2N4O4S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.21
• IUPAC Name: cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@@H](NC/C=C/c1cc(F)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1F)C(=O)OC1CCCC1
• InChI: InChI=1S/C26H32F2N4O4S/c1-14(2)10-21(25(34)36-16-7-3-4-8-16)31-9-5-6-15-11-20(28)17(12-19(15)27)22-13-18(23(29)33)24(37-22)32-26(30)35/h5-6,11-14,16,21,31H,3-4,7-10H2,1-2H3,(H2,29,33)(H3,30,32,35)/b6-5+/t21-/m1/s1
• InChIKey: GAUPFXJLQGXMFW-YAQIIAKESA-N
• XLogP: 4.79
• TPSA: 136.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate?

The IUPAC name of cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate (CID 67371273) is cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate.

What is the SMILES notation for cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate?

The canonical SMILES for cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC/C=C/c1cc(F)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1F)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate?

The InChIKey is GAUPFXJLQGXMFW-YAQIIAKESA-N. The full InChI is InChI=1S/C26H32F2N4O4S/c1-14(2)10-21(25(34)36-16-7-3-4-8-16)31-9-5-6-15-11-20(28)17(12-19(15)27)22-13-18(23(29)33)24(37-22)32-26(30)35/h5-6,11-14,16,21,31H,3-4,7-10H2,1-2H3,(H2,29,33)(H3,30,32,35)/b6-5+/t21-/m1/s1.

What are the key properties of cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate?

cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate has a molecular weight of 534.63 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2R)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enyl]amino]-4-methylpentanoate is sourced from PubChem (CID 67371273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).