[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid

C57H83F2N9O15S — CID 139432805

About [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid

[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 139432805) has the molecular formula C57H83F2N9O15S and a molecular weight of 1204.40 g/mol. Its IUPAC name is [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 139432805
• Molecular Formula: C57H83F2N9O15S
• Molecular Weight: 1204.40 g/mol
• Exact Mass: 1203.57
• IUPAC Name: [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCNC(=O)CCOCCOCCOCCOCCSC1CC(=O)N(CC(=O)NCCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)NC(=O)O)C1=O
• InChI: InChI=1S/C57H83F2N9O15S/c1-56(2,3)50(51-64-44(41-33-40(58)15-16-42(41)59)36-66(51)35-39-13-9-7-10-14-39)67(49(73)38-69)23-17-43(65-54(76)77)52(74)62-22-21-61-47(71)37-68-48(72)34-45(53(68)75)84-32-31-82-30-29-81-28-27-80-26-25-79-24-18-46(70)60-19-11-8-12-20-63-55(78)83-57(4,5)6/h7,9-10,13-16,33,36,43,45,50,65,69H,8,11-12,17-32,34-35,37-38H2,1-6H3,(H,60,70)(H,61,71)(H,62,74)(H,63,78)(H,76,77)/t43-,45?,50-/m0/s1
• InChIKey: GOFKTKFCWRWGCQ-NGUBRECVSA-N
• XLogP: 4.17
• TPSA: 307.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.40
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid (CID 139432805) is [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid is CC(C)(C)OC(=O)NCCCCCNC(=O)CCOCCOCCOCCOCCSC1CC(=O)N(CC(=O)NCCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)NC(=O)O)C1=O.

What is the InChIKey of [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is GOFKTKFCWRWGCQ-NGUBRECVSA-N. The full InChI is InChI=1S/C57H83F2N9O15S/c1-56(2,3)50(51-64-44(41-33-40(58)15-16-42(41)59)36-66(51)35-39-13-9-7-10-14-39)67(49(73)38-69)23-17-43(65-54(76)77)52(74)62-22-21-61-47(71)37-68-48(72)34-45(53(68)75)84-32-31-82-30-29-81-28-27-80-26-25-79-24-18-46(70)60-19-11-8-12-20-63-55(78)83-57(4,5)6/h7,9-10,13-16,33,36,43,45,50,65,69H,8,11-12,17-32,34-35,37-38H2,1-6H3,(H,60,70)(H,61,71)(H,62,74)(H,63,78)(H,76,77)/t43-,45?,50-/m0/s1.

What are the key properties of [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid?

[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1204.40 g/mol, XLogP of 4.17, 38 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[3-[2-[2-[2-[2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]ethylamino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 139432805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).