(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid

C43H49F2N5O9 — CID 159315338

About (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid

(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid (PubChem CID 159315338) has the molecular formula C43H49F2N5O9 and a molecular weight of 817.89 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid
• PubChem CID: 159315338
• Molecular Formula: C43H49F2N5O9
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.35
• IUPAC Name: (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CCC(=O)c1cccc(NC(=O)CCC(=O)O)c1)C(=O)O)C(=O)CO
• InChI: InChI=1S/C43H49F2N5O9/c1-43(2,3)40(35-21-28(31-22-29(44)12-13-32(31)45)24-49(35)23-26-8-5-4-6-9-26)50(38(54)25-51)19-18-33(46)41(57)48-34(42(58)59)14-15-36(52)27-10-7-11-30(20-27)47-37(53)16-17-39(55)56/h4-13,20-22,24,33-34,40,51H,14-19,23,25,46H2,1-3H3,(H,47,53)(H,48,57)(H,55,56)(H,58,59)/t33-,34+,40-/m0/s1
• InChIKey: KVEHARWFVUIOBF-IHCZBCMISA-N
• XLogP: 5.14
• TPSA: 221.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid (CID 159315338) is (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CCC(=O)c1cccc(NC(=O)CCC(=O)O)c1)C(=O)O)C(=O)CO.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid?

The InChIKey is KVEHARWFVUIOBF-IHCZBCMISA-N. The full InChI is InChI=1S/C43H49F2N5O9/c1-43(2,3)40(35-21-28(31-22-29(44)12-13-32(31)45)24-49(35)23-26-8-5-4-6-9-26)50(38(54)25-51)19-18-33(46)41(57)48-34(42(58)59)14-15-36(52)27-10-7-11-30(20-27)47-37(53)16-17-39(55)56/h4-13,20-22,24,33-34,40,51H,14-19,23,25,46H2,1-3H3,(H,47,53)(H,48,57)(H,55,56)(H,58,59)/t33-,34+,40-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid?

(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid has a molecular weight of 817.89 g/mol, XLogP of 5.14, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[3-(3-carboxypropanoylamino)phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159315338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).