(2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide

C47H55F2N9O8 — CID 159617370

About (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide

(2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide (PubChem CID 159617370) has the molecular formula C47H55F2N9O8 and a molecular weight of 912.01 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide
• PubChem CID: 159617370
• Molecular Formula: C47H55F2N9O8
• Molecular Weight: 912.01 g/mol
• Exact Mass: 911.41
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide
• SMILES: C[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C47H55F2N9O8/c1-28(38(60)23-30(11-8-21-52-46(51)66)44(64)54-32-13-15-33(16-14-32)58-39(61)18-19-40(58)62)53-45(65)36(50)20-22-57(41(63)27-59)42(47(2,3)4)43-55-37(34-24-31(48)12-17-35(34)49)26-56(43)25-29-9-6-5-7-10-29/h5-7,9-10,12-19,24,26,28,30,36,42,59H,8,11,20-23,25,27,50H2,1-4H3,(H,53,65)(H,54,64)(H3,51,52,66)/t28-,30+,36-,42-/m0/s1
• InChIKey: MNLIRTBNLSVGJK-XUMXOZKBSA-N
• XLogP: 4.10
• TPSA: 252.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.01
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide (CID 159617370) is (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide is C[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide?

The InChIKey is MNLIRTBNLSVGJK-XUMXOZKBSA-N. The full InChI is InChI=1S/C47H55F2N9O8/c1-28(38(60)23-30(11-8-21-52-46(51)66)44(64)54-32-13-15-33(16-14-32)58-39(61)18-19-40(58)62)53-45(65)36(50)20-22-57(41(63)27-59)42(47(2,3)4)43-55-37(34-24-31(48)12-17-35(34)49)26-56(43)25-29-9-6-5-7-10-29/h5-7,9-10,12-19,24,26,28,30,36,42,59H,8,11,20-23,25,27,50H2,1-4H3,(H,53,65)(H,54,64)(H3,51,52,66)/t28-,30+,36-,42-/m0/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide?

(2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide has a molecular weight of 912.01 g/mol, XLogP of 4.10, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[3-(carbamoylamino)propyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxohexanamide is sourced from PubChem (CID 159617370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).