tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate

C66H94F2N10O13 — CID 135140761

About tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate

tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate (PubChem CID 135140761) has the molecular formula C66H94F2N10O13 and a molecular weight of 1273.53 g/mol. Its IUPAC name is tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate
• PubChem CID: 135140761
• Molecular Formula: C66H94F2N10O13
• Molecular Weight: 1273.53 g/mol
• Exact Mass: 1272.70
• IUPAC Name: tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C66H94F2N10O13/c1-40(2)55(75-51(80)27-17-14-20-34-77-52(81)30-31-53(77)82)61(87)70-41(3)58(84)73-49(62(88)90-65(7,8)9)25-18-19-33-69-59(85)44-24-21-26-47(44)72-60(86)48(74-63(89)91-66(10,11)12)32-35-78(54(83)39-79)56(64(4,5)6)57-71-50(45-36-43(67)28-29-46(45)68)38-76(57)37-42-22-15-13-16-23-42/h13,15-16,22-23,28-31,36,38,40-41,44,47-49,55-56,79H,14,17-21,24-27,32-35,37,39H2,1-12H3,(H,69,85)(H,70,87)(H,72,86)(H,73,84)(H,74,89)(H,75,80)/t41-,44+,47-,48-,49-,55-,56-/m0/s1
• InChIKey: JXGQOAHQGNFIRF-BANOTGRESA-N
• XLogP: 6.60
• TPSA: 305.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	7
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 tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate?

The IUPAC name of tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate (CID 135140761) is tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate?

The InChIKey is JXGQOAHQGNFIRF-BANOTGRESA-N. The full InChI is InChI=1S/C66H94F2N10O13/c1-40(2)55(75-51(80)27-17-14-20-34-77-52(81)30-31-53(77)82)61(87)70-41(3)58(84)73-49(62(88)90-65(7,8)9)25-18-19-33-69-59(85)44-24-21-26-47(44)72-60(86)48(74-63(89)91-66(10,11)12)32-35-78(54(83)39-79)56(64(4,5)6)57-71-50(45-36-43(67)28-29-46(45)68)38-76(57)37-42-22-15-13-16-23-42/h13,15-16,22-23,28-31,36,38,40-41,44,47-49,55-56,79H,14,17-21,24-27,32-35,37,39H2,1-12H3,(H,69,85)(H,70,87)(H,72,86)(H,73,84)(H,74,89)(H,75,80)/t41-,44+,47-,48-,49-,55-,56-/m0/s1.

What are the key properties of tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate?

tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate has a molecular weight of 1273.53 g/mol, XLogP of 6.60, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-[[(1R,2S)-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 135140761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).