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

C212H279N29O37S3 — CID 175991257

IUPAC2-[[(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
SMILES[H]/N=C(/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](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C212H279N29O37S3/c1-34-133(6)177(197(265)240-115-73-100-169(240)196(264)239-114-72-99-168(239)193(261)226-159(109-110-170(242)237-210(142-76-47-36-48-77-142,143-78-49-37-50-79-143)144-80-51-38-52-81-144)186(254)232-165(129-279-211(145-82-53-39-54-83-145,146-84-55-40-56-85-146)147-86-57-41-58-87-147)191(259)229-161(185(253)222-126-175(247)248)118-139-101-105-151(106-102-139)273-204(17,18)19)235-190(258)164(128-271-202(11,12)13)231-188(256)163(119-140-103-107-152(108-104-140)274-205(20,21)22)230-195(263)178(137(10)272-203(14,15)16)236-192(260)166(130-280-212(148-88-59-42-60-89-148,149-90-61-43-62-91-149)150-92-63-44-64-93-150)233-187(255)162(117-138-74-45-35-46-75-138)225-174(246)125-220-182(250)156(95-67-69-111-216-199(266)276-206(23,24)25)223-172(244)123-218-171(243)122-219-183(251)157(97-71-113-215-198(214)238-281(269,270)180-135(8)134(7)179-154(136(180)9)121-209(32,33)275-179)224-173(245)124-221-184(252)158(96-68-70-112-217-200(267)277-207(26,27)28)227-194(262)176(132(4)5)234-189(257)160(116-131(2)3)228-181(249)155(213)120-141-127-241(201(268)278-208(29,30)31)167-98-66-65-94-153(141)167/h35-66,74-94,98,101-108,127,131-133,137,155-166,168-169,176-178H,34,67-73,95-97,99-100,109-126,128-130,213H2,1-33H3,(H,216,266)(H,217,267)(H,218,243)(H,219,251)(H,220,250)(H,221,252)(H,222,253)(H,223,244)(H,224,245)(H,225,246)(H,226,261)(H,227,262)(H,228,249)(H,229,259)(H,230,263)(H,231,256)(H,232,254)(H,233,255)(H,234,257)(H,235,258)(H,236,260)(H,237,242)(H,247,248)(H3,214,215,238)/t133-,137+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,168-,169-,176-,177-,178-/m0/s1
InChIKeyNFCVSDYHNOWLBH-YKFJYGRPSA-N
MW3921.93 g/mol
LogP20.23
Rot. Bonds95

About 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

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 (PubChem CID 175991257) has the molecular formula C212H279N29O37S3 and a molecular weight of 3921.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID175991257
Molecular FormulaC212H279N29O37S3
Molecular Weight3921.93 g/mol
Exact Mass3919.00
IUPAC Name2-[[(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
SMILES[H]/N=C(/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](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C212H279N29O37S3/c1-34-133(6)177(197(265)240-115-73-100-169(240)196(264)239-114-72-99-168(239)193(261)226-159(109-110-170(242)237-210(142-76-47-36-48-77-142,143-78-49-37-50-79-143)144-80-51-38-52-81-144)186(254)232-165(129-279-211(145-82-53-39-54-83-145,146-84-55-40-56-85-146)147-86-57-41-58-87-147)191(259)229-161(185(253)222-126-175(247)248)118-139-101-105-151(106-102-139)273-204(17,18)19)235-190(258)164(128-271-202(11,12)13)231-188(256)163(119-140-103-107-152(108-104-140)274-205(20,21)22)230-195(263)178(137(10)272-203(14,15)16)236-192(260)166(130-280-212(148-88-59-42-60-89-148,149-90-61-43-62-91-149)150-92-63-44-64-93-150)233-187(255)162(117-138-74-45-35-46-75-138)225-174(246)125-220-182(250)156(95-67-69-111-216-199(266)276-206(23,24)25)223-172(244)123-218-171(243)122-219-183(251)157(97-71-113-215-198(214)238-281(269,270)180-135(8)134(7)179-154(136(180)9)121-209(32,33)275-179)224-173(245)124-221-184(252)158(96-68-70-112-217-200(267)277-207(26,27)28)227-194(262)176(132(4)5)234-189(257)160(116-131(2)3)228-181(249)155(213)120-141-127-241(201(268)278-208(29,30)31)167-98-66-65-94-153(141)167/h35-66,74-94,98,101-108,127,131-133,137,155-166,168-169,176-178H,34,67-73,95-97,99-100,109-126,128-130,213H2,1-33H3,(H,216,266)(H,217,267)(H,218,243)(H,219,251)(H,220,250)(H,221,252)(H,222,253)(H,223,244)(H,224,245)(H,225,246)(H,226,261)(H,227,262)(H,228,249)(H,229,259)(H,230,263)(H,231,256)(H,232,254)(H,233,255)(H,234,257)(H,235,258)(H,236,260)(H,237,242)(H,247,248)(H3,214,215,238)/t133-,137+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,168-,169-,176-,177-,178-/m0/s1
InChIKeyNFCVSDYHNOWLBH-YKFJYGRPSA-N
XLogP20.23
TPSA922.03 Ų
H-Bond Donors27
H-Bond Acceptors41
Rotatable Bonds95
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003921.93
LogP ≤ 520.23
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1041

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]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 175770984
(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-[[(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)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-tritylsulfanylpropanoyl]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]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175945318
(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-(9H-fluoren-9-ylmethoxycarbonylamino)-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]-3-phenylpropanoyl]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 175997428
(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
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
(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-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]pentanedioic acid
CID 175809967
(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 175945261
(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-aminoacetyl)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]propanoic acid
CID 175809858
(2S)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 175893968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/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](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of 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?
The InChIKey is NFCVSDYHNOWLBH-YKFJYGRPSA-N. The full InChI is InChI=1S/C212H279N29O37S3/c1-34-133(6)177(197(265)240-115-73-100-169(240)196(264)239-114-72-99-168(239)193(261)226-159(109-110-170(242)237-210(142-76-47-36-48-77-142,143-78-49-37-50-79-143)144-80-51-38-52-81-144)186(254)232-165(129-279-211(145-82-53-39-54-83-145,146-84-55-40-56-85-146)147-86-57-41-58-87-147)191(259)229-161(185(253)222-126-175(247)248)118-139-101-105-151(106-102-139)273-204(17,18)19)235-190(258)164(128-271-202(11,12)13)231-188(256)163(119-140-103-107-152(108-104-140)274-205(20,21)22)230-195(263)178(137(10)272-203(14,15)16)236-192(260)166(130-280-212(148-88-59-42-60-89-148,149-90-61-43-62-91-149)150-92-63-44-64-93-150)233-187(255)162(117-138-74-45-35-46-75-138)225-174(246)125-220-182(250)156(95-67-69-111-216-199(266)276-206(23,24)25)223-172(244)123-218-171(243)122-219-183(251)157(97-71-113-215-198(214)238-281(269,270)180-135(8)134(7)179-154(136(180)9)121-209(32,33)275-179)224-173(245)124-221-184(252)158(96-68-70-112-217-200(267)277-207(26,27)28)227-194(262)176(132(4)5)234-189(257)160(116-131(2)3)228-181(249)155(213)120-141-127-241(201(268)278-208(29,30)31)167-98-66-65-94-153(141)167/h35-66,74-94,98,101-108,127,131-133,137,155-166,168-169,176-178H,34,67-73,95-97,99-100,109-126,128-130,213H2,1-33H3,(H,216,266)(H,217,267)(H,218,243)(H,219,251)(H,220,250)(H,221,252)(H,222,253)(H,223,244)(H,224,245)(H,225,246)(H,226,261)(H,227,262)(H,228,249)(H,229,259)(H,230,263)(H,231,256)(H,232,254)(H,233,255)(H,234,257)(H,235,258)(H,236,260)(H,237,242)(H,247,248)(H3,214,215,238)/t133-,137+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,168-,169-,176-,177-,178-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 3921.93 g/mol, XLogP of 20.23, 95 rotatable bonds, 27 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175991257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).