(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid

C21H24F2N4O4S — CID 67372867

About (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid

(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid (PubChem CID 67372867) has the molecular formula C21H24F2N4O4S and a molecular weight of 466.51 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid
• PubChem CID: 67372867
• Molecular Formula: C21H24F2N4O4S
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.15
• IUPAC Name: (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NCC=Cc1cc(F)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1F)C(=O)O
• InChI: InChI=1S/C21H24F2N4O4S/c1-10(2)6-16(20(29)30)26-5-3-4-11-7-15(23)12(8-14(11)22)17-9-13(18(24)28)19(32-17)27-21(25)31/h3-4,7-10,16,26H,5-6H2,1-2H3,(H2,24,28)(H,29,30)(H3,25,27,31)/t16-/m0/s1
• InChIKey: AVIFATSDOHJAEA-INIZCTEOSA-N
• XLogP: 3.38
• TPSA: 147.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid (CID 67372867) is (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCC=Cc1cc(F)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1F)C(=O)O.

What is the InChIKey of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?

The InChIKey is AVIFATSDOHJAEA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F2N4O4S/c1-10(2)6-16(20(29)30)26-5-3-4-11-7-15(23)12(8-14(11)22)17-9-13(18(24)28)19(32-17)27-21(25)31/h3-4,7-10,16,26H,5-6H2,1-2H3,(H2,24,28)(H,29,30)(H3,25,27,31)/t16-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?

(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid has a molecular weight of 466.51 g/mol, XLogP of 3.38, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2,5-difluorophenyl]prop-2-enylamino]-4-methylpentanoic acid is sourced from PubChem (CID 67372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).