but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate

C170H268N26O36 — CID 157254083

IUPACbut-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESC=CCC.C=CO.C=CO.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CNCCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1CNCCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.C[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C64H96N10O10.C50H78N8O14.C48H78N8O10.C4H8.2C2H4O/c1-41(71(15)59(81)83-63(9,10)11)53(75)69-51(61(3,4)5)57(79)73-39-47(35-49(73)37-65-33-31-43-23-19-17-20-24-43)67-55(77)45-27-29-46(30-28-45)56(78)68-48-36-50(38-66-34-32-44-25-21-18-22-26-44)74(40-48)58(80)52(62(6,7)8)70-54(76)42(2)72(16)60(82)84-64(12,13)14;1-27(55(15)45(67)71-49(9,10)11)37(59)53-35(47(3,4)5)41(63)57-25-31(23-33(57)43(65)69-17)51-39(61)29-19-21-30(22-20-29)40(62)52-32-24-34(44(66)70-18)58(26-32)42(64)36(48(6,7)8)54-38(60)28(2)56(16)46(68)72-50(12,13)14;1-27-23-33(25-55(27)41(61)35(45(5,6)7)51-37(57)29(3)53(17)43(63)65-47(11,12)13)49-39(59)31-19-21-32(22-20-31)40(60)50-34-24-28(2)56(26-34)42(62)36(46(8,9)10)52-38(58)30(4)54(18)44(64)66-48(14,15)16;1-3-4-2;2*1-2-3/h17-30,41-42,47-52,65-66H,31-40H2,1-16H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76);19-22,27-28,31-36H,23-26H2,1-18H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60);19-22,27-30,33-36H,23-26H2,1-18H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58);3H,1,4H2,2H3;2*2-3H,1H2/t41-,42-,47-,48-,49-,50-,51+,52+;27-,28-,31-,32-,33-,34-,35+,36+;27-,28-,29+,30+,33+,34+,35-,36-;;;/m001.../s1
InChIKeyAWRIQSOGSINCCP-VFEKEZBASA-N
MW3252.16 g/mol
LogP16.98
Rot. Bonds49

About but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate

but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 157254083) has the molecular formula C170H268N26O36 and a molecular weight of 3252.16 g/mol. Its IUPAC name is but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebut-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID157254083
Molecular FormulaC170H268N26O36
Molecular Weight3252.16 g/mol
Exact Mass3249.99
IUPAC Namebut-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESC=CCC.C=CO.C=CO.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CNCCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1CNCCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.C[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C64H96N10O10.C50H78N8O14.C48H78N8O10.C4H8.2C2H4O/c1-41(71(15)59(81)83-63(9,10)11)53(75)69-51(61(3,4)5)57(79)73-39-47(35-49(73)37-65-33-31-43-23-19-17-20-24-43)67-55(77)45-27-29-46(30-28-45)56(78)68-48-36-50(38-66-34-32-44-25-21-18-22-26-44)74(40-48)58(80)52(62(6,7)8)70-54(76)42(2)72(16)60(82)84-64(12,13)14;1-27(55(15)45(67)71-49(9,10)11)37(59)53-35(47(3,4)5)41(63)57-25-31(23-33(57)43(65)69-17)51-39(61)29-19-21-30(22-20-29)40(62)52-32-24-34(44(66)70-18)58(26-32)42(64)36(48(6,7)8)54-38(60)28(2)56(16)46(68)72-50(12,13)14;1-27-23-33(25-55(27)41(61)35(45(5,6)7)51-37(57)29(3)53(17)43(63)65-47(11,12)13)49-39(59)31-19-21-32(22-20-31)40(60)50-34-24-28(2)56(26-34)42(62)36(46(8,9)10)52-38(58)30(4)54(18)44(64)66-48(14,15)16;1-3-4-2;2*1-2-3/h17-30,41-42,47-52,65-66H,31-40H2,1-16H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76);19-22,27-28,31-36H,23-26H2,1-18H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60);19-22,27-30,33-36H,23-26H2,1-18H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58);3H,1,4H2,2H3;2*2-3H,1H2/t41-,42-,47-,48-,49-,50-,51+,52+;27-,28-,31-,32-,33-,34-,35+,36+;27-,28-,29+,30+,33+,34+,35-,36-;;;/m001.../s1
InChIKeyAWRIQSOGSINCCP-VFEKEZBASA-N
XLogP16.98
TPSA765.42 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds49
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003252.16
LogP ≤ 516.98
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Analyze but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate (CID 157254083) is but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate is C=CCC.C=CO.C=CO.COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CNCCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1CNCCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.C[C@@H]1C[C@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is AWRIQSOGSINCCP-VFEKEZBASA-N. The full InChI is InChI=1S/C64H96N10O10.C50H78N8O14.C48H78N8O10.C4H8.2C2H4O/c1-41(71(15)59(81)83-63(9,10)11)53(75)69-51(61(3,4)5)57(79)73-39-47(35-49(73)37-65-33-31-43-23-19-17-20-24-43)67-55(77)45-27-29-46(30-28-45)56(78)68-48-36-50(38-66-34-32-44-25-21-18-22-26-44)74(40-48)58(80)52(62(6,7)8)70-54(76)42(2)72(16)60(82)84-64(12,13)14;1-27(55(15)45(67)71-49(9,10)11)37(59)53-35(47(3,4)5)41(63)57-25-31(23-33(57)43(65)69-17)51-39(61)29-19-21-30(22-20-29)40(62)52-32-24-34(44(66)70-18)58(26-32)42(64)36(48(6,7)8)54-38(60)28(2)56(16)46(68)72-50(12,13)14;1-27-23-33(25-55(27)41(61)35(45(5,6)7)51-37(57)29(3)53(17)43(63)65-47(11,12)13)49-39(59)31-19-21-32(22-20-31)40(60)50-34-24-28(2)56(26-34)42(62)36(46(8,9)10)52-38(58)30(4)54(18)44(64)66-48(14,15)16;1-3-4-2;2*1-2-3/h17-30,41-42,47-52,65-66H,31-40H2,1-16H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76);19-22,27-28,31-36H,23-26H2,1-18H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60);19-22,27-30,33-36H,23-26H2,1-18H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58);3H,1,4H2,2H3;2*2-3H,1H2/t41-,42-,47-,48-,49-,50-,51+,52+;27-,28-,31-,32-,33-,34-,35+,36+;27-,28-,29+,30+,33+,34+,35-,36-;;;/m001.../s1.
What are the key properties of but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate?
but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 3252.16 g/mol, XLogP of 16.98, 49 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-[[4-[[(3S,5R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[(2-phenylethylamino)methyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;ethenol;methyl (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157254083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).