(2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

C40H52F2N6O10 — CID 171621510

About (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 171621510) has the molecular formula C40H52F2N6O10 and a molecular weight of 814.88 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 171621510
• Molecular Formula: C40H52F2N6O10
• Molecular Weight: 814.88 g/mol
• Exact Mass: 814.37
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)CCC(N)O)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C40H52F2N6O10/c1-40(2,3)37(31-19-25(27-20-26(41)9-10-28(27)42)22-47(31)21-24-7-5-4-6-8-24)48(35(53)23-49)18-16-29(45-33(51)13-12-32(43)50)38(56)44-17-15-34(52)46-30(39(57)58)11-14-36(54)55/h4-10,19-20,22,29-30,32,37,49-50H,11-18,21,23,43H2,1-3H3,(H,44,56)(H,45,51)(H,46,52)(H,54,55)(H,57,58)/t29-,30+,32?,37-/m0/s1
• InChIKey: ITIDPEKXBOQLMS-YNFKSZMRSA-N
• XLogP: 2.26
• TPSA: 253.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.88
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 171621510) is (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

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

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

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

The InChIKey is ITIDPEKXBOQLMS-YNFKSZMRSA-N. The full InChI is InChI=1S/C40H52F2N6O10/c1-40(2,3)37(31-19-25(27-20-26(41)9-10-28(27)42)22-47(31)21-24-7-5-4-6-8-24)48(35(53)23-49)18-16-29(45-33(51)13-12-32(43)50)38(56)44-17-15-34(52)46-30(39(57)58)11-14-36(54)55/h4-10,19-20,22,29-30,32,37,49-50H,11-18,21,23,43H2,1-3H3,(H,44,56)(H,45,51)(H,46,52)(H,54,55)(H,57,58)/t29-,30+,32?,37-/m0/s1.

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

(2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 814.88 g/mol, XLogP of 2.26, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 171621510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).