(2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C53H67F2N11O11S — CID 149215875

About (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 149215875) has the molecular formula C53H67F2N11O11S and a molecular weight of 1104.25 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 149215875
• Molecular Formula: C53H67F2N11O11S
• Molecular Weight: 1104.25 g/mol
• Exact Mass: 1103.47
• IUPAC Name: (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: C[C@H](NC(=O)CCNC(=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)CC(SC[C@H](N)C(=O)O)C2=O)cc1
• InChI: InChI=1S/C53H67F2N11O11S/c1-30(41(68)23-32(11-8-20-60-52(58)77)48(72)62-34-13-15-35(16-14-34)66-44(70)25-42(50(66)74)78-29-39(57)51(75)76)61-43(69)18-21-59-49(73)38(56)19-22-65(45(71)28-67)46(53(2,3)4)47-63-40(36-24-33(54)12-17-37(36)55)27-64(47)26-31-9-6-5-7-10-31/h5-7,9-10,12-17,24,27,30,32,38-39,42,46,67H,8,11,18-23,25-26,28-29,56-57H2,1-4H3,(H,59,73)(H,61,69)(H,62,72)(H,75,76)(H3,58,60,77)/t30-,32+,38-,39-,42?,46-/m0/s1
• InChIKey: XHMMTYXDCQUENW-WAGDNBBESA-N
• XLogP: 2.95
• TPSA: 344.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.25
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 149215875) is (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C[C@H](NC(=O)CCNC(=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)CC(SC[C@H](N)C(=O)O)C2=O)cc1.

What is the InChIKey of (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is XHMMTYXDCQUENW-WAGDNBBESA-N. The full InChI is InChI=1S/C53H67F2N11O11S/c1-30(41(68)23-32(11-8-20-60-52(58)77)48(72)62-34-13-15-35(16-14-34)66-44(70)25-42(50(66)74)78-29-39(57)51(75)76)61-43(69)18-21-59-49(73)38(56)19-22-65(45(71)28-67)46(53(2,3)4)47-63-40(36-24-33(54)12-17-37(36)55)27-64(47)26-31-9-6-5-7-10-31/h5-7,9-10,12-17,24,27,30,32,38-39,42,46,67H,8,11,18-23,25-26,28-29,56-57H2,1-4H3,(H,59,73)(H,61,69)(H,62,72)(H,75,76)(H3,58,60,77)/t30-,32+,38-,39-,42?,46-/m0/s1.

What are the key properties of (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 1104.25 g/mol, XLogP of 2.95, 28 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 149215875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).