carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C224H249N31O30 — CID 157464582

IUPACcarbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)C(C)C.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)c1ccccc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)C3)c(-c3ccccc3)c2)[nH]1)C(C)C.O=C=O
InChIInChI=1S/C51H54N6O6.C49H50N6O6.C43H46N6O6.C42H52N6O6.C38H47N7O4.CO2/c1-32(2)40(29-46(58)62-3)49(59)57-26-12-18-45(57)48-53-31-43(54-48)37-23-24-39(41(27-37)34-13-7-5-8-14-34)35-21-19-33(20-22-35)38-28-42(52-30-38)44-17-11-25-56(44)50(60)47(55-51(61)63-4)36-15-9-6-10-16-36;1-32(2)38(29-44(56)60-3)47(57)55-26-14-22-43(55)46-51-31-41(52-46)37-24-23-35(39(28-37)34-16-7-5-8-17-34)18-12-11-15-33-27-40(50-30-33)42-21-13-25-54(42)48(58)45(53-49(59)61-4)36-19-9-6-10-20-36;1-28(2)39(47-43(53)55-4)42(52)48-22-10-16-36(48)34-24-30(26-44-34)13-9-8-12-29-18-20-32(21-19-29)35-27-45-40(46-35)37-17-11-23-49(37)41(51)33(25-38(50)54-3)31-14-6-5-7-15-31;1-25(2)32(22-37(49)53-5)40(50)48-20-8-10-36(48)39-44-24-34(45-39)30-17-15-28(16-18-30)27-11-13-29(14-12-27)31-21-33(43-23-31)35-9-7-19-47(35)41(51)38(26(3)4)46-42(52)54-6;1-24(2)33(39-5)36(46)45-20-10-14-32(45)35-41-23-30(42-35)28-17-15-26(16-18-28)11-7-8-12-27-21-29(40-22-27)31-13-9-19-44(31)37(47)34(25(3)4)43-38(48)49-6;2-1-3/h5-10,13-16,19-24,27,30-32,40,44-45,47H,11-12,17-18,25-26,28-29H2,1-4H3,(H,53,54)(H,55,61);5-10,16-17,19-20,23-24,28,30-32,38,42-43,45H,13-14,21-22,25-27,29H2,1-4H3,(H,51,52)(H,53,59);5-7,14-15,18-21,26-28,33,36-37,39H,10-11,16-17,22-25H2,1-4H3,(H,45,46)(H,47,53);11-18,23-26,32,35-36,38H,7-10,19-22H2,1-6H3,(H,44,45)(H,46,52);15-18,22-25,31-34,39H,9-10,13-14,19-21H2,1-6H3,(H,41,42)(H,43,48);/t40-,44-,45-,47+;38-,42-,43-,45+;33-,36+,37+,39+;32-,35-,36-,38-;31-,32-,33-,34-;/m00100./s1
InChIKeyBUHYGKTWPBUICN-PYZZMIRJSA-N
MW3855.64 g/mol
LogP32.80
Rot. Bonds55

About carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 157464582) has the molecular formula C224H249N31O30 and a molecular weight of 3855.64 g/mol. Its IUPAC name is carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID157464582
Molecular FormulaC224H249N31O30
Molecular Weight3855.64 g/mol
Exact Mass3852.89
IUPAC Namecarbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)C(C)C.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)c1ccccc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)C3)c(-c3ccccc3)c2)[nH]1)C(C)C.O=C=O
InChIInChI=1S/C51H54N6O6.C49H50N6O6.C43H46N6O6.C42H52N6O6.C38H47N7O4.CO2/c1-32(2)40(29-46(58)62-3)49(59)57-26-12-18-45(57)48-53-31-43(54-48)37-23-24-39(41(27-37)34-13-7-5-8-14-34)35-21-19-33(20-22-35)38-28-42(52-30-38)44-17-11-25-56(44)50(60)47(55-51(61)63-4)36-15-9-6-10-16-36;1-32(2)38(29-44(56)60-3)47(57)55-26-14-22-43(55)46-51-31-41(52-46)37-24-23-35(39(28-37)34-16-7-5-8-17-34)18-12-11-15-33-27-40(50-30-33)42-21-13-25-54(42)48(58)45(53-49(59)61-4)36-19-9-6-10-20-36;1-28(2)39(47-43(53)55-4)42(52)48-22-10-16-36(48)34-24-30(26-44-34)13-9-8-12-29-18-20-32(21-19-29)35-27-45-40(46-35)37-17-11-23-49(37)41(51)33(25-38(50)54-3)31-14-6-5-7-15-31;1-25(2)32(22-37(49)53-5)40(50)48-20-8-10-36(48)39-44-24-34(45-39)30-17-15-28(16-18-30)27-11-13-29(14-12-27)31-21-33(43-23-31)35-9-7-19-47(35)41(51)38(26(3)4)46-42(52)54-6;1-24(2)33(39-5)36(46)45-20-10-14-32(45)35-41-23-30(42-35)28-17-15-26(16-18-28)11-7-8-12-27-21-29(40-22-27)31-13-9-19-44(31)37(47)34(25(3)4)43-38(48)49-6;2-1-3/h5-10,13-16,19-24,27,30-32,40,44-45,47H,11-12,17-18,25-26,28-29H2,1-4H3,(H,53,54)(H,55,61);5-10,16-17,19-20,23-24,28,30-32,38,42-43,45H,13-14,21-22,25-27,29H2,1-4H3,(H,51,52)(H,53,59);5-7,14-15,18-21,26-28,33,36-37,39H,10-11,16-17,22-25H2,1-4H3,(H,45,46)(H,47,53);11-18,23-26,32,35-36,38H,7-10,19-22H2,1-6H3,(H,44,45)(H,46,52);15-18,22-25,31-34,39H,9-10,13-14,19-21H2,1-6H3,(H,41,42)(H,43,48);/t40-,44-,45-,47+;38-,42-,43-,45+;33-,36+,37+,39+;32-,35-,36-,38-;31-,32-,33-,34-;/m00100./s1
InChIKeyBUHYGKTWPBUICN-PYZZMIRJSA-N
XLogP32.80
TPSA751.32 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds55
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003855.64
LogP ≤ 532.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Analyze carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 157464582) is carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)C(C)C.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)[nH]1)c1ccccc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)C3)c(-c3ccccc3)c2)[nH]1)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is BUHYGKTWPBUICN-PYZZMIRJSA-N. The full InChI is InChI=1S/C51H54N6O6.C49H50N6O6.C43H46N6O6.C42H52N6O6.C38H47N7O4.CO2/c1-32(2)40(29-46(58)62-3)49(59)57-26-12-18-45(57)48-53-31-43(54-48)37-23-24-39(41(27-37)34-13-7-5-8-14-34)35-21-19-33(20-22-35)38-28-42(52-30-38)44-17-11-25-56(44)50(60)47(55-51(61)63-4)36-15-9-6-10-16-36;1-32(2)38(29-44(56)60-3)47(57)55-26-14-22-43(55)46-51-31-41(52-46)37-24-23-35(39(28-37)34-16-7-5-8-17-34)18-12-11-15-33-27-40(50-30-33)42-21-13-25-54(42)48(58)45(53-49(59)61-4)36-19-9-6-10-20-36;1-28(2)39(47-43(53)55-4)42(52)48-22-10-16-36(48)34-24-30(26-44-34)13-9-8-12-29-18-20-32(21-19-29)35-27-45-40(46-35)37-17-11-23-49(37)41(51)33(25-38(50)54-3)31-14-6-5-7-15-31;1-25(2)32(22-37(49)53-5)40(50)48-20-8-10-36(48)39-44-24-34(45-39)30-17-15-28(16-18-30)27-11-13-29(14-12-27)31-21-33(43-23-31)35-9-7-19-47(35)41(51)38(26(3)4)46-42(52)54-6;1-24(2)33(39-5)36(46)45-20-10-14-32(45)35-41-23-30(42-35)28-17-15-26(16-18-28)11-7-8-12-27-21-29(40-22-27)31-13-9-19-44(31)37(47)34(25(3)4)43-38(48)49-6;2-1-3/h5-10,13-16,19-24,27,30-32,40,44-45,47H,11-12,17-18,25-26,28-29H2,1-4H3,(H,53,54)(H,55,61);5-10,16-17,19-20,23-24,28,30-32,38,42-43,45H,13-14,21-22,25-27,29H2,1-4H3,(H,51,52)(H,53,59);5-7,14-15,18-21,26-28,33,36-37,39H,10-11,16-17,22-25H2,1-4H3,(H,45,46)(H,47,53);11-18,23-26,32,35-36,38H,7-10,19-22H2,1-6H3,(H,44,45)(H,46,52);15-18,22-25,31-34,39H,9-10,13-14,19-21H2,1-6H3,(H,41,42)(H,43,48);/t40-,44-,45-,47+;38-,42-,43-,45+;33-,36+,37+,39+;32-,35-,36-,38-;31-,32-,33-,34-;/m00100./s1.
What are the key properties of carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 3855.64 g/mol, XLogP of 32.80, 55 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157464582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).