[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C98H98N16O12 — CID 91285467

IUPAC[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(NC(=O)OCc5cc(C#Cc6ccc(-c7c[nH]c(C8CCCN8C(=O)C(NC(=O)OC(C)(C)C)c8ccccc8)n7)cc6)cc6nc(C7CCCN7C(=O)C(NC(=O)OC(C)(C)C)c7ccccc7)[nH]c56)c5ccccc5)[nH]c4c3)cc2)c[nH]1)c1ccccc1
InChIInChI=1S/C98H98N16O12/c1-97(2,3)125-95(121)109-83(68-28-16-10-17-29-68)91(117)112-51-21-33-77(112)86-100-58-75(105-86)65-47-42-61(43-48-65)37-39-63-54-70(80-73(56-63)103-88(106-80)79-35-23-53-114(79)92(118)84(69-30-18-11-19-31-69)110-96(122)126-98(4,5)6)59-124-94(120)108-82(67-26-14-9-15-27-67)90(116)113-52-22-34-78(113)87-101-71-49-44-62(55-72(71)102-87)38-36-60-40-45-64(46-41-60)74-57-99-85(104-74)76-32-20-50-111(76)89(115)81(107-93(119)123-7)66-24-12-8-13-25-66/h8-19,24-31,40-49,54-58,76-79,81-84H,20-23,32-35,50-53,59H2,1-7H3,(H,99,104)(H,100,105)(H,101,102)(H,103,106)(H,107,119)(H,108,120)(H,109,121)(H,110,122)
InChIKeyKTQQXZDXWKQODW-UHFFFAOYSA-N
MW1691.96 g/mol
LogP15.97
Rot. Bonds20

About [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 91285467) has the molecular formula C98H98N16O12 and a molecular weight of 1691.96 g/mol. Its IUPAC name is [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID91285467
Molecular FormulaC98H98N16O12
Molecular Weight1691.96 g/mol
Exact Mass1690.76
IUPAC Name[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(NC(=O)OCc5cc(C#Cc6ccc(-c7c[nH]c(C8CCCN8C(=O)C(NC(=O)OC(C)(C)C)c8ccccc8)n7)cc6)cc6nc(C7CCCN7C(=O)C(NC(=O)OC(C)(C)C)c7ccccc7)[nH]c56)c5ccccc5)[nH]c4c3)cc2)c[nH]1)c1ccccc1
InChIInChI=1S/C98H98N16O12/c1-97(2,3)125-95(121)109-83(68-28-16-10-17-29-68)91(117)112-51-21-33-77(112)86-100-58-75(105-86)65-47-42-61(43-48-65)37-39-63-54-70(80-73(56-63)103-88(106-80)79-35-23-53-114(79)92(118)84(69-30-18-11-19-31-69)110-96(122)126-98(4,5)6)59-124-94(120)108-82(67-26-14-9-15-27-67)90(116)113-52-22-34-78(113)87-101-71-49-44-62(55-72(71)102-87)38-36-60-40-45-64(46-41-60)74-57-99-85(104-74)76-32-20-50-111(76)89(115)81(107-93(119)123-7)66-24-12-8-13-25-66/h8-19,24-31,40-49,54-58,76-79,81-84H,20-23,32-35,50-53,59H2,1-7H3,(H,99,104)(H,100,105)(H,101,102)(H,103,106)(H,107,119)(H,108,120)(H,109,121)(H,110,122)
InChIKeyKTQQXZDXWKQODW-UHFFFAOYSA-N
XLogP15.97
TPSA349.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.96
LogP ≤ 515.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052853
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143095
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155511428
methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 155543168
benzyl N-[(3S)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156011841
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156020480
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156021194
benzyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162670202
methyl N-[2-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 52919125
US11053243, Example 100
CID 66833787
methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 68046723
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68071410

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 91285467) is [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(NC(=O)OCc5cc(C#Cc6ccc(-c7c[nH]c(C8CCCN8C(=O)C(NC(=O)OC(C)(C)C)c8ccccc8)n7)cc6)cc6nc(C7CCCN7C(=O)C(NC(=O)OC(C)(C)C)c7ccccc7)[nH]c56)c5ccccc5)[nH]c4c3)cc2)c[nH]1)c1ccccc1.
What is the InChIKey of [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KTQQXZDXWKQODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H98N16O12/c1-97(2,3)125-95(121)109-83(68-28-16-10-17-29-68)91(117)112-51-21-33-77(112)86-100-58-75(105-86)65-47-42-61(43-48-65)37-39-63-54-70(80-73(56-63)103-88(106-80)79-35-23-53-114(79)92(118)84(69-30-18-11-19-31-69)110-96(122)126-98(4,5)6)59-124-94(120)108-82(67-26-14-9-15-27-67)90(116)113-52-22-34-78(113)87-101-71-49-44-62(55-72(71)102-87)38-36-60-40-45-64(46-41-60)74-57-99-85(104-74)76-32-20-50-111(76)89(115)81(107-93(119)123-7)66-24-12-8-13-25-66/h8-19,24-31,40-49,54-58,76-79,81-84H,20-23,32-35,50-53,59H2,1-7H3,(H,99,104)(H,100,105)(H,101,102)(H,103,106)(H,107,119)(H,108,120)(H,109,121)(H,110,122).
What are the key properties of [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1691.96 g/mol, XLogP of 15.97, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-6-[2-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-3H-benzimidazol-4-yl]methyl N-[2-[2-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 91285467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).