(2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C28H35F2N3O6S — CID 165000725

About (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 165000725) has the molecular formula C28H35F2N3O6S and a molecular weight of 579.67 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 165000725
• Molecular Formula: C28H35F2N3O6S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.22
• IUPAC Name: (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](CC(=O)c1cc2cc(C(C)(F)F)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C28H35F2N3O6S/c1-15(2)11-17(13-21(34)23-14-16-12-18(28(3,29)30)6-8-22(16)40-23)26(37)33-10-4-5-20(33)25(36)32-19(27(38)39)7-9-24(31)35/h6,8,12,14-15,17,19-20H,4-5,7,9-11,13H2,1-3H3,(H2,31,35)(H,32,36)(H,38,39)/t17-,19+,20+/m1/s1
• InChIKey: HWZXYCUTQZPVJA-HOJAQTOUSA-N
• XLogP: 4.07
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 165000725) is (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](CC(=O)c1cc2cc(C(C)(F)F)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is HWZXYCUTQZPVJA-HOJAQTOUSA-N. The full InChI is InChI=1S/C28H35F2N3O6S/c1-15(2)11-17(13-21(34)23-14-16-12-18(28(3,29)30)6-8-22(16)40-23)26(37)33-10-4-5-20(33)25(36)32-19(27(38)39)7-9-24(31)35/h6,8,12,14-15,17,19-20H,4-5,7,9-11,13H2,1-3H3,(H2,31,35)(H,32,36)(H,38,39)/t17-,19+,20+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 579.67 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-1-[(2R)-2-[2-[5-(1,1-difluoroethyl)-1-benzothiophen-2-yl]-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 165000725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).