tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate

C69H97F2N7O13 — CID 160961164

IUPACtert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate
SMILESCC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C1CCC[C@@H]1CC(=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
InChIInChI=1S/C69H97F2N7O13/c1-43(2)50(39-48(80)26-18-15-21-35-77-58(83)32-33-59(77)84)64(87)72-44(3)63(86)74-54(65(88)90-68(7,8)9)28-19-14-20-29-56(81)49-27-22-25-46(49)37-57(82)53(75-66(89)91-69(10,11)12)34-36-78(60(85)42-79)61(67(4,5)6)62-73-55(51-38-47(70)30-31-52(51)71)41-76(62)40-45-23-16-13-17-24-45/h13,16-17,23-24,30-33,38,41,43-44,46,49-50,53-54,61,79H,14-15,18-22,25-29,34-37,39-40,42H2,1-12H3,(H,72,87)(H,74,86)(H,75,89)/t44-,46+,49?,50-,53-,54-,61-/m0/s1
InChIKeySXALCBVSDZQCQL-YAPDVFRASA-N
MW1270.57 g/mol
LogP10.01
Rot. Bonds34

About tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate

tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate (PubChem CID 160961164) has the molecular formula C69H97F2N7O13 and a molecular weight of 1270.57 g/mol. Its IUPAC name is tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate
PubChem CID160961164
Molecular FormulaC69H97F2N7O13
Molecular Weight1270.57 g/mol
Exact Mass1269.71
IUPAC Nametert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate
SMILESCC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C1CCC[C@@H]1CC(=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
InChIInChI=1S/C69H97F2N7O13/c1-43(2)50(39-48(80)26-18-15-21-35-77-58(83)32-33-59(77)84)64(87)72-44(3)63(86)74-54(65(88)90-68(7,8)9)28-19-14-20-29-56(81)49-27-22-25-46(49)37-57(82)53(75-66(89)91-69(10,11)12)34-36-78(60(85)42-79)61(67(4,5)6)62-73-55(51-38-47(70)30-31-52(51)71)41-76(62)40-45-23-16-13-17-24-45/h13,16-17,23-24,30-33,38,41,43-44,46,49-50,53-54,61,79H,14-15,18-22,25-29,34-37,39-40,42H2,1-12H3,(H,72,87)(H,74,86)(H,75,89)/t44-,46+,49?,50-,53-,54-,61-/m0/s1
InChIKeySXALCBVSDZQCQL-YAPDVFRASA-N
XLogP10.01
TPSA269.78 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.57
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate?
The IUPAC name of tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate (CID 160961164) is tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate.
What is the SMILES notation for tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate?
The canonical SMILES for tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate is CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C1CCC[C@@H]1CC(=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)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate?
The InChIKey is SXALCBVSDZQCQL-YAPDVFRASA-N. The full InChI is InChI=1S/C69H97F2N7O13/c1-43(2)50(39-48(80)26-18-15-21-35-77-58(83)32-33-59(77)84)64(87)72-44(3)63(86)74-54(65(88)90-68(7,8)9)28-19-14-20-29-56(81)49-27-22-25-46(49)37-57(82)53(75-66(89)91-69(10,11)12)34-36-78(60(85)42-79)61(67(4,5)6)62-73-55(51-38-47(70)30-31-52(51)71)41-76(62)40-45-23-16-13-17-24-45/h13,16-17,23-24,30-33,38,41,43-44,46,49-50,53-54,61,79H,14-15,18-22,25-29,34-37,39-40,42H2,1-12H3,(H,72,87)(H,74,86)(H,75,89)/t44-,46+,49?,50-,53-,54-,61-/m0/s1.
What are the key properties of tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate?
tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate has a molecular weight of 1270.57 g/mol, XLogP of 10.01, 34 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-8-[(2R)-2-[(3S)-5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentyl]cyclopentyl]-2-[[(2S)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]-8-oxooctanoate is sourced from PubChem (CID 160961164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).