(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C238H332N32O46 — CID 158032691

IUPAC(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CC(C)(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C65H92N8O13.C64H90N8O14.C55H76N8O9.C54H74N8O10/c1-40(71(14)61(82)86-65(11,12)13)54(75)69-52(62(2,3)4)58(79)72-37-43(35-50(72)56(77)66-47-31-23-27-41-25-17-19-29-45(41)47)83-33-21-15-16-22-34-84-44-36-51(57(78)67-48-32-24-28-42-26-18-20-30-46(42)48)73(38-44)59(80)53(63(5,6)7)70-55(76)49(39-74)68-60(81)85-64(8,9)10;1-61(2,3)51(69-53(75)47(37-73)67-59(81)85-63(7,8)9)57(79)71-35-41(33-49(71)55(77)65-45-29-21-25-39-23-15-17-27-43(39)45)83-31-19-13-14-20-32-84-42-34-50(56(78)66-46-30-22-26-40-24-16-18-28-44(40)46)72(36-42)58(80)52(62(4,5)6)70-54(76)48(38-74)68-60(82)86-64(10,11)12;1-34(57-8)48(65)60-46(54(2,3)4)52(69)62-31-37(29-44(62)50(67)58-42-25-17-21-35-19-11-13-23-39(35)42)71-27-15-9-10-16-28-72-38-30-45(51(68)59-43-26-18-22-36-20-12-14-24-40(36)43)63(32-38)53(70)47(55(5,6)7)61-49(66)41(56)33-64;1-53(2,3)45(59-47(65)39(55)31-63)51(69)61-29-35(27-43(61)49(67)57-41-23-15-19-33-17-9-11-21-37(33)41)71-25-13-7-8-14-26-72-36-28-44(50(68)58-42-24-16-20-34-18-10-12-22-38(34)42)62(30-36)52(70)46(54(4,5)6)60-48(66)40(56)32-64/h17-20,25-26,29-30,40,43-44,47-53,74H,23-24,27-28,31-39H2,1-14H3,(H,66,77)(H,67,78)(H,68,81)(H,69,75)(H,70,76);15-18,23-24,27-28,41-42,45-52,73-74H,21-22,25-26,29-38H2,1-12H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,75)(H,70,76);11-14,19-20,23-24,34,37-38,41-47,57,64H,17-18,21-22,25-33,56H2,1-8H3,(H,58,67)(H,59,68)(H,60,65)(H,61,66);9-12,17-18,21-22,35-36,39-46,63-64H,15-16,19-20,23-32,55-56H2,1-6H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t40-,43-,44-,47+,48+,49-,50-,51-,52+,53+;41-,42-,45+,46+,47-,48-,49-,50-,51+,52+;34-,37-,38-,41-,42+,43+,44-,45-,46+,47+;35-,36-,39-,40-,41+,42+,43-,44-,45+,46+/m0000/s1
InChIKeyFHJGKBGZHVEOEF-QFHVWRJPSA-N
MW4377.45 g/mol
LogP13.14
Rot. Bonds67

About (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 158032691) has the molecular formula C238H332N32O46 and a molecular weight of 4377.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID158032691
Molecular FormulaC238H332N32O46
Molecular Weight4377.45 g/mol
Exact Mass4374.46
IUPAC Name(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CC(C)(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C65H92N8O13.C64H90N8O14.C55H76N8O9.C54H74N8O10/c1-40(71(14)61(82)86-65(11,12)13)54(75)69-52(62(2,3)4)58(79)72-37-43(35-50(72)56(77)66-47-31-23-27-41-25-17-19-29-45(41)47)83-33-21-15-16-22-34-84-44-36-51(57(78)67-48-32-24-28-42-26-18-20-30-46(42)48)73(38-44)59(80)53(63(5,6)7)70-55(76)49(39-74)68-60(81)85-64(8,9)10;1-61(2,3)51(69-53(75)47(37-73)67-59(81)85-63(7,8)9)57(79)71-35-41(33-49(71)55(77)65-45-29-21-25-39-23-15-17-27-43(39)45)83-31-19-13-14-20-32-84-42-34-50(56(78)66-46-30-22-26-40-24-16-18-28-44(40)46)72(36-42)58(80)52(62(4,5)6)70-54(76)48(38-74)68-60(82)86-64(10,11)12;1-34(57-8)48(65)60-46(54(2,3)4)52(69)62-31-37(29-44(62)50(67)58-42-25-17-21-35-19-11-13-23-39(35)42)71-27-15-9-10-16-28-72-38-30-45(51(68)59-43-26-18-22-36-20-12-14-24-40(36)43)63(32-38)53(70)47(55(5,6)7)61-49(66)41(56)33-64;1-53(2,3)45(59-47(65)39(55)31-63)51(69)61-29-35(27-43(61)49(67)57-41-23-15-19-33-17-9-11-21-37(33)41)71-25-13-7-8-14-26-72-36-28-44(50(68)58-42-24-16-20-34-18-10-12-22-38(34)42)62(30-36)52(70)46(54(4,5)6)60-48(66)40(56)32-64/h17-20,25-26,29-30,40,43-44,47-53,74H,23-24,27-28,31-39H2,1-14H3,(H,66,77)(H,67,78)(H,68,81)(H,69,75)(H,70,76);15-18,23-24,27-28,41-42,45-52,73-74H,21-22,25-26,29-38H2,1-12H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,75)(H,70,76);11-14,19-20,23-24,34,37-38,41-47,57,64H,17-18,21-22,25-33,56H2,1-8H3,(H,58,67)(H,59,68)(H,60,65)(H,61,66);9-12,17-18,21-22,35-36,39-46,63-64H,15-16,19-20,23-32,55-56H2,1-6H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t40-,43-,44-,47+,48+,49-,50-,51-,52+,53+;41-,42-,45+,46+,47-,48-,49-,50-,51+,52+;34-,37-,38-,41-,42+,43+,44-,45-,46+,47+;35-,36-,39-,40-,41+,42+,43-,44-,45+,46+/m0000/s1
InChIKeyFHJGKBGZHVEOEF-QFHVWRJPSA-N
XLogP13.14
TPSA1057.92 Ų
H-Bond Donors29
H-Bond Acceptors50
Rotatable Bonds67
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004377.45
LogP ≤ 513.14
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1050

Analyze (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 24992307
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 89032606
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 118129111
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-(hydroxymethyl)carbamate
CID 90757161
(4S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53233483
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 118497911
tert-butyl N-[(2S)-1-[[(2S)-5-[[5-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentanoyl]amino]-1-[(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-[(3S,5S)-1-[(2S)-5-[[5-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-5-oxopentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamate;dihydrochloride
CID 157384667
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 89451614
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 162337546

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 158032691) is (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.CC(C)(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](OCC#CC#CCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is FHJGKBGZHVEOEF-QFHVWRJPSA-N. The full InChI is InChI=1S/C65H92N8O13.C64H90N8O14.C55H76N8O9.C54H74N8O10/c1-40(71(14)61(82)86-65(11,12)13)54(75)69-52(62(2,3)4)58(79)72-37-43(35-50(72)56(77)66-47-31-23-27-41-25-17-19-29-45(41)47)83-33-21-15-16-22-34-84-44-36-51(57(78)67-48-32-24-28-42-26-18-20-30-46(42)48)73(38-44)59(80)53(63(5,6)7)70-55(76)49(39-74)68-60(81)85-64(8,9)10;1-61(2,3)51(69-53(75)47(37-73)67-59(81)85-63(7,8)9)57(79)71-35-41(33-49(71)55(77)65-45-29-21-25-39-23-15-17-27-43(39)45)83-31-19-13-14-20-32-84-42-34-50(56(78)66-46-30-22-26-40-24-16-18-28-44(40)46)72(36-42)58(80)52(62(4,5)6)70-54(76)48(38-74)68-60(82)86-64(10,11)12;1-34(57-8)48(65)60-46(54(2,3)4)52(69)62-31-37(29-44(62)50(67)58-42-25-17-21-35-19-11-13-23-39(35)42)71-27-15-9-10-16-28-72-38-30-45(51(68)59-43-26-18-22-36-20-12-14-24-40(36)43)63(32-38)53(70)47(55(5,6)7)61-49(66)41(56)33-64;1-53(2,3)45(59-47(65)39(55)31-63)51(69)61-29-35(27-43(61)49(67)57-41-23-15-19-33-17-9-11-21-37(33)41)71-25-13-7-8-14-26-72-36-28-44(50(68)58-42-24-16-20-34-18-10-12-22-38(34)42)62(30-36)52(70)46(54(4,5)6)60-48(66)40(56)32-64/h17-20,25-26,29-30,40,43-44,47-53,74H,23-24,27-28,31-39H2,1-14H3,(H,66,77)(H,67,78)(H,68,81)(H,69,75)(H,70,76);15-18,23-24,27-28,41-42,45-52,73-74H,21-22,25-26,29-38H2,1-12H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,75)(H,70,76);11-14,19-20,23-24,34,37-38,41-47,57,64H,17-18,21-22,25-33,56H2,1-8H3,(H,58,67)(H,59,68)(H,60,65)(H,61,66);9-12,17-18,21-22,35-36,39-46,63-64H,15-16,19-20,23-32,55-56H2,1-6H3,(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t40-,43-,44-,47+,48+,49-,50-,51-,52+,53+;41-,42-,45+,46+,47-,48-,49-,50-,51+,52+;34-,37-,38-,41-,42+,43+,44-,45-,46+,47+;35-,36-,39-,40-,41+,42+,43-,44-,45+,46+/m0000/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 4377.45 g/mol, XLogP of 13.14, 67 rotatable bonds, 29 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[6-[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyhexa-2,4-diynoxy]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 158032691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).