(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C182H238F6N26O26 — CID 162146687

IUPAC(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C68H92N10O10.C62H78N8O8.C52H68F6N8O8/c1-47(71-5)63(79)73-61(67(83)77-37-19-25-55(77)45-75(39-35-51-21-13-11-14-22-51)65(81)59(69)43-53-27-31-57(85-7)32-28-53)49(3)87-41-17-9-10-18-42-88-50(4)62(74-64(80)48(2)72-6)68(84)78-38-20-26-56(78)46-76(40-36-52-23-15-12-16-24-52)66(82)60(70)44-54-29-33-58(86-8)34-30-54;1-45(63-5)57(71)65-55(61(75)69-37-23-33-53(69)43-67(39-35-49-25-13-9-14-26-49)59(73)51-29-17-11-18-30-51)47(3)77-41-21-7-8-22-42-78-48(4)56(66-58(72)46(2)64-6)62(76)70-38-24-34-54(70)44-68(40-36-50-27-15-10-16-28-50)60(74)52-31-19-12-20-32-52;1-35(59-5)45(67)61-43(47(69)65-27-17-23-41(65)33-63(49(71)51(53,54)55)29-25-39-19-11-9-12-20-39)37(3)73-31-15-7-8-16-32-74-38(4)44(62-46(68)36(2)60-6)48(70)66-28-18-24-42(66)34-64(50(72)52(56,57)58)30-26-40-21-13-10-14-22-40/h11-16,21-24,27-34,47-50,55-56,59-62,71-72H,19-20,25-26,35-46,69-70H2,1-8H3,(H,73,79)(H,74,80);9-20,25-32,45-48,53-56,63-64H,23-24,33-44H2,1-6H3,(H,65,71)(H,66,72);9-14,19-22,35-38,41-44,59-60H,17-18,23-34H2,1-6H3,(H,61,67)(H,62,68)/t47-,48-,49+,50+,55-,56-,59+,60+,61-,62-;45-,46-,47+,48+,53-,54-,55-,56-;35-,36-,37+,38+,41-,42-,43-,44-/m000/s1
InChIKeyZKQNCHRLHWJIBF-QDZKHOAVSA-N
MW3320.05 g/mol
LogP11.25
Rot. Bonds82

About (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 162146687) has the molecular formula C182H238F6N26O26 and a molecular weight of 3320.05 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID162146687
Molecular FormulaC182H238F6N26O26
Molecular Weight3320.05 g/mol
Exact Mass3317.80
IUPAC Name(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C68H92N10O10.C62H78N8O8.C52H68F6N8O8/c1-47(71-5)63(79)73-61(67(83)77-37-19-25-55(77)45-75(39-35-51-21-13-11-14-22-51)65(81)59(69)43-53-27-31-57(85-7)32-28-53)49(3)87-41-17-9-10-18-42-88-50(4)62(74-64(80)48(2)72-6)68(84)78-38-20-26-56(78)46-76(40-36-52-23-15-12-16-24-52)66(82)60(70)44-54-29-33-58(86-8)34-30-54;1-45(63-5)57(71)65-55(61(75)69-37-23-33-53(69)43-67(39-35-49-25-13-9-14-26-49)59(73)51-29-17-11-18-30-51)47(3)77-41-21-7-8-22-42-78-48(4)56(66-58(72)46(2)64-6)62(76)70-38-24-34-54(70)44-68(40-36-50-27-15-10-16-28-50)60(74)52-31-19-12-20-32-52;1-35(59-5)45(67)61-43(47(69)65-27-17-23-41(65)33-63(49(71)51(53,54)55)29-25-39-19-11-9-12-20-39)37(3)73-31-15-7-8-16-32-74-38(4)44(62-46(68)36(2)60-6)48(70)66-28-18-24-42(66)34-64(50(72)52(56,57)58)30-26-40-21-13-10-14-22-40/h11-16,21-24,27-34,47-50,55-56,59-62,71-72H,19-20,25-26,35-46,69-70H2,1-8H3,(H,73,79)(H,74,80);9-20,25-32,45-48,53-56,63-64H,23-24,33-44H2,1-6H3,(H,65,71)(H,66,72);9-14,19-22,35-38,41-44,59-60H,17-18,23-34H2,1-6H3,(H,61,67)(H,62,68)/t47-,48-,49+,50+,55-,56-,59+,60+,61-,62-;45-,46-,47+,48+,53-,54-,55-,56-;35-,36-,37+,38+,41-,42-,43-,44-/m000/s1
InChIKeyZKQNCHRLHWJIBF-QDZKHOAVSA-N
XLogP11.25
TPSA616.38 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds82
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003320.05
LogP ≤ 511.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 162146687) is (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(OC)cc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is ZKQNCHRLHWJIBF-QDZKHOAVSA-N. The full InChI is InChI=1S/C68H92N10O10.C62H78N8O8.C52H68F6N8O8/c1-47(71-5)63(79)73-61(67(83)77-37-19-25-55(77)45-75(39-35-51-21-13-11-14-22-51)65(81)59(69)43-53-27-31-57(85-7)32-28-53)49(3)87-41-17-9-10-18-42-88-50(4)62(74-64(80)48(2)72-6)68(84)78-38-20-26-56(78)46-76(40-36-52-23-15-12-16-24-52)66(82)60(70)44-54-29-33-58(86-8)34-30-54;1-45(63-5)57(71)65-55(61(75)69-37-23-33-53(69)43-67(39-35-49-25-13-9-14-26-49)59(73)51-29-17-11-18-30-51)47(3)77-41-21-7-8-22-42-78-48(4)56(66-58(72)46(2)64-6)62(76)70-38-24-34-54(70)44-68(40-36-50-27-15-10-16-28-50)60(74)52-31-19-12-20-32-52;1-35(59-5)45(67)61-43(47(69)65-27-17-23-41(65)33-63(49(71)51(53,54)55)29-25-39-19-11-9-12-20-39)37(3)73-31-15-7-8-16-32-74-38(4)44(62-46(68)36(2)60-6)48(70)66-28-18-24-42(66)34-64(50(72)52(56,57)58)30-26-40-21-13-10-14-22-40/h11-16,21-24,27-34,47-50,55-56,59-62,71-72H,19-20,25-26,35-46,69-70H2,1-8H3,(H,73,79)(H,74,80);9-20,25-32,45-48,53-56,63-64H,23-24,33-44H2,1-6H3,(H,65,71)(H,66,72);9-14,19-22,35-38,41-44,59-60H,17-18,23-34H2,1-6H3,(H,61,67)(H,62,68)/t47-,48-,49+,50+,55-,56-,59+,60+,61-,62-;45-,46-,47+,48+,53-,54-,55-,56-;35-,36-,37+,38+,41-,42-,43-,44-/m000/s1.
What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 3320.05 g/mol, XLogP of 11.25, 82 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide;N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 162146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).