(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid

C186H289N31O43 — CID 175945322

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIInChI=1S/C186H289N31O43/c1-48-110(10)148(169(244)197-113(13)151(226)204-133(98-117-102-217(174(249)260-185(45,46)47)138-80-62-61-76-122(117)138)159(234)206-130(95-107(4)5)160(235)213-146(108(6)7)167(242)203-123(77-63-65-91-191-172(247)258-183(39,40)41)152(227)193-101-141(220)199-128(170(245)246)79-67-93-190-171(188)189)215-161(236)132(96-115-68-53-49-54-69-115)207-156(231)127(87-90-143(222)256-181(33,34)35)202-155(230)124(78-64-66-92-192-173(248)259-184(42,43)44)200-150(225)112(12)195-149(224)111(11)196-154(229)126(85-88-139(218)216-186(118-70-55-50-56-71-118,119-72-57-51-58-73-119)120-74-59-52-60-75-120)198-140(219)100-194-153(228)125(86-89-142(221)255-180(30,31)32)201-157(232)129(94-106(2)3)205-158(233)131(97-116-81-83-121(84-82-116)254-179(27,28)29)208-163(238)135(103-250-175(15,16)17)210-165(240)137(105-252-177(21,22)23)212-168(243)147(109(8)9)214-162(237)134(99-144(223)257-182(36,37)38)209-164(239)136(104-251-176(18,19)20)211-166(241)145(187)114(14)253-178(24,25)26/h49-62,68-76,80-84,102,106-114,123-137,145-148H,48,63-67,77-79,85-101,103-105,187H2,1-47H3,(H,191,247)(H,192,248)(H,193,227)(H,194,228)(H,195,224)(H,196,229)(H,197,244)(H,198,219)(H,199,220)(H,200,225)(H,201,232)(H,202,230)(H,203,242)(H,204,226)(H,205,233)(H,206,234)(H,207,231)(H,208,238)(H,209,239)(H,210,240)(H,211,241)(H,212,243)(H,213,235)(H,214,237)(H,215,236)(H,216,218)(H,245,246)(H4,188,189,190)/t110-,111-,112-,113-,114+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,145-,146-,147-,148-/m0/s1
InChIKeyVNTUAZLSEMTRHV-POFCYKGHSA-N
MW3647.53 g/mol
LogP11.13
Rot. Bonds99

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175945322) has the molecular formula C186H289N31O43 and a molecular weight of 3647.53 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID175945322
Molecular FormulaC186H289N31O43
Molecular Weight3647.53 g/mol
Exact Mass3645.14
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIInChI=1S/C186H289N31O43/c1-48-110(10)148(169(244)197-113(13)151(226)204-133(98-117-102-217(174(249)260-185(45,46)47)138-80-62-61-76-122(117)138)159(234)206-130(95-107(4)5)160(235)213-146(108(6)7)167(242)203-123(77-63-65-91-191-172(247)258-183(39,40)41)152(227)193-101-141(220)199-128(170(245)246)79-67-93-190-171(188)189)215-161(236)132(96-115-68-53-49-54-69-115)207-156(231)127(87-90-143(222)256-181(33,34)35)202-155(230)124(78-64-66-92-192-173(248)259-184(42,43)44)200-150(225)112(12)195-149(224)111(11)196-154(229)126(85-88-139(218)216-186(118-70-55-50-56-71-118,119-72-57-51-58-73-119)120-74-59-52-60-75-120)198-140(219)100-194-153(228)125(86-89-142(221)255-180(30,31)32)201-157(232)129(94-106(2)3)205-158(233)131(97-116-81-83-121(84-82-116)254-179(27,28)29)208-163(238)135(103-250-175(15,16)17)210-165(240)137(105-252-177(21,22)23)212-168(243)147(109(8)9)214-162(237)134(99-144(223)257-182(36,37)38)209-164(239)136(104-251-176(18,19)20)211-166(241)145(187)114(14)253-178(24,25)26/h49-62,68-76,80-84,102,106-114,123-137,145-148H,48,63-67,77-79,85-101,103-105,187H2,1-47H3,(H,191,247)(H,192,248)(H,193,227)(H,194,228)(H,195,224)(H,196,229)(H,197,244)(H,198,219)(H,199,220)(H,200,225)(H,201,232)(H,202,230)(H,203,242)(H,204,226)(H,205,233)(H,206,234)(H,207,231)(H,208,238)(H,209,239)(H,210,240)(H,211,241)(H,212,243)(H,213,235)(H,214,237)(H,215,236)(H,216,218)(H,245,246)(H4,188,189,190)/t110-,111-,112-,113-,114+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,145-,146-,147-,148-/m0/s1
InChIKeyVNTUAZLSEMTRHV-POFCYKGHSA-N
XLogP11.13
TPSA1056.56 Ų
H-Bond Donors31
H-Bond Acceptors45
Rotatable Bonds99
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003647.53
LogP ≤ 511.13
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1045

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175930610
(2S)-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 175842129
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175992267
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175741934
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetic acid
CID 175861565
2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetic acid
CID 175991257
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175987399
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175809821
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175747042
(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 175945264
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 175751183
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 71596150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid (CID 175945322) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid?
The InChIKey is VNTUAZLSEMTRHV-POFCYKGHSA-N. The full InChI is InChI=1S/C186H289N31O43/c1-48-110(10)148(169(244)197-113(13)151(226)204-133(98-117-102-217(174(249)260-185(45,46)47)138-80-62-61-76-122(117)138)159(234)206-130(95-107(4)5)160(235)213-146(108(6)7)167(242)203-123(77-63-65-91-191-172(247)258-183(39,40)41)152(227)193-101-141(220)199-128(170(245)246)79-67-93-190-171(188)189)215-161(236)132(96-115-68-53-49-54-69-115)207-156(231)127(87-90-143(222)256-181(33,34)35)202-155(230)124(78-64-66-92-192-173(248)259-184(42,43)44)200-150(225)112(12)195-149(224)111(11)196-154(229)126(85-88-139(218)216-186(118-70-55-50-56-71-118,119-72-57-51-58-73-119)120-74-59-52-60-75-120)198-140(219)100-194-153(228)125(86-89-142(221)255-180(30,31)32)201-157(232)129(94-106(2)3)205-158(233)131(97-116-81-83-121(84-82-116)254-179(27,28)29)208-163(238)135(103-250-175(15,16)17)210-165(240)137(105-252-177(21,22)23)212-168(243)147(109(8)9)214-162(237)134(99-144(223)257-182(36,37)38)209-164(239)136(104-251-176(18,19)20)211-166(241)145(187)114(14)253-178(24,25)26/h49-62,68-76,80-84,102,106-114,123-137,145-148H,48,63-67,77-79,85-101,103-105,187H2,1-47H3,(H,191,247)(H,192,248)(H,193,227)(H,194,228)(H,195,224)(H,196,229)(H,197,244)(H,198,219)(H,199,220)(H,200,225)(H,201,232)(H,202,230)(H,203,242)(H,204,226)(H,205,233)(H,206,234)(H,207,231)(H,208,238)(H,209,239)(H,210,240)(H,211,241)(H,212,243)(H,213,235)(H,214,237)(H,215,236)(H,216,218)(H,245,246)(H4,188,189,190)/t110-,111-,112-,113-,114+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,145-,146-,147-,148-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 3647.53 g/mol, XLogP of 11.13, 99 rotatable bonds, 31 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 175945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).