(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride

C164H245ClN46O44S5 — CID 155525589

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C164H244N46O44S5.ClH/c1-84(2)130(158(251)192-104(41-24-27-58-167)140(233)194-111(65-90-31-14-12-15-32-90)147(240)189-106(43-29-60-176-163(171)172)141(234)196-114(68-93-47-51-97(219)52-48-93)149(242)200-118(72-129(225)226)154(247)210-133(88(7)216)161(254)202-119(78-211)134(168)227)208-153(246)116(70-95-74-179-101-38-21-19-36-99(95)101)201-159(252)131(85(3)4)209-157(250)124-83-259-258-82-123(138(231)182-76-126(221)185-108(53-62-255-9)144(237)187-105(42-28-59-175-162(169)170)143(236)199-117(71-128(223)224)152(245)191-109(54-63-256-10)145(238)186-102(39-22-25-56-165)136(229)180-77-127(222)207-132(87(6)215)160(253)193-110(55-64-257-11)146(239)204-122(81-214)156(249)206-124)205-150(243)112(66-91-33-16-13-17-34-91)197-151(244)115(69-94-73-178-100-37-20-18-35-98(94)100)198-139(232)103(40-23-26-57-166)188-148(241)113(67-92-45-49-96(218)50-46-92)195-142(235)107(44-30-61-177-164(173)174)190-155(248)121(80-213)203-135(228)86(5)183-125(220)75-181-137(230)120(79-212)184-89(8)217;/h12-21,31-38,45-52,73-74,84-88,102-124,130-133,178-179,211-216,218-219H,22-30,39-44,53-72,75-83,165-167H2,1-11H3,(H2,168,227)(H,180,229)(H,181,230)(H,182,231)(H,183,220)(H,184,217)(H,185,221)(H,186,238)(H,187,237)(H,188,241)(H,189,240)(H,190,248)(H,191,245)(H,192,251)(H,193,253)(H,194,233)(H,195,235)(H,196,234)(H,197,244)(H,198,232)(H,199,236)(H,200,242)(H,201,252)(H,202,254)(H,203,228)(H,204,239)(H,205,243)(H,206,249)(H,207,222)(H,208,246)(H,209,250)(H,210,247)(H,223,224)(H,225,226)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177);1H/t86-,87+,88+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,130-,131-,132-,133-;/m0./s1
InChIKeyIEAYYRMCTIUENO-FGSYKBMASA-N
MW3760.83 g/mol
LogP-13.49
Rot. Bonds97

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride (PubChem CID 155525589) has the molecular formula C164H245ClN46O44S5 and a molecular weight of 3760.83 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
PubChem CID155525589
Molecular FormulaC164H245ClN46O44S5
Molecular Weight3760.83 g/mol
Exact Mass3757.66
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C164H244N46O44S5.ClH/c1-84(2)130(158(251)192-104(41-24-27-58-167)140(233)194-111(65-90-31-14-12-15-32-90)147(240)189-106(43-29-60-176-163(171)172)141(234)196-114(68-93-47-51-97(219)52-48-93)149(242)200-118(72-129(225)226)154(247)210-133(88(7)216)161(254)202-119(78-211)134(168)227)208-153(246)116(70-95-74-179-101-38-21-19-36-99(95)101)201-159(252)131(85(3)4)209-157(250)124-83-259-258-82-123(138(231)182-76-126(221)185-108(53-62-255-9)144(237)187-105(42-28-59-175-162(169)170)143(236)199-117(71-128(223)224)152(245)191-109(54-63-256-10)145(238)186-102(39-22-25-56-165)136(229)180-77-127(222)207-132(87(6)215)160(253)193-110(55-64-257-11)146(239)204-122(81-214)156(249)206-124)205-150(243)112(66-91-33-16-13-17-34-91)197-151(244)115(69-94-73-178-100-37-20-18-35-98(94)100)198-139(232)103(40-23-26-57-166)188-148(241)113(67-92-45-49-96(218)50-46-92)195-142(235)107(44-30-61-177-164(173)174)190-155(248)121(80-213)203-135(228)86(5)183-125(220)75-181-137(230)120(79-212)184-89(8)217;/h12-21,31-38,45-52,73-74,84-88,102-124,130-133,178-179,211-216,218-219H,22-30,39-44,53-72,75-83,165-167H2,1-11H3,(H2,168,227)(H,180,229)(H,181,230)(H,182,231)(H,183,220)(H,184,217)(H,185,221)(H,186,238)(H,187,237)(H,188,241)(H,189,240)(H,190,248)(H,191,245)(H,192,251)(H,193,253)(H,194,233)(H,195,235)(H,196,234)(H,197,244)(H,198,232)(H,199,236)(H,200,242)(H,201,252)(H,202,254)(H,203,228)(H,204,239)(H,205,243)(H,206,249)(H,207,222)(H,208,246)(H,209,250)(H,210,247)(H,223,224)(H,225,226)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177);1H/t86-,87+,88+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,130-,131-,132-,133-;/m0./s1
InChIKeyIEAYYRMCTIUENO-FGSYKBMASA-N
XLogP-13.49
TPSA1476.97 Ų
H-Bond Donors56
H-Bond Acceptors53
Rotatable Bonds97
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003760.83
LogP ≤ 5-13.49
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1053

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155541202
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155531481
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155518338
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31R,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-31-(2-methylpropyl)-10,22-bis(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155533820
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10-methyl-22,31-bis(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155512657
2-[(4R,7S,10S,13S,19R,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-19-(2-methylpropyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155546036
2-[(4R,7S,10S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155526508
2-[(4R,7S,10S,13S,16S,19S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-10,19-bis(2-methylsulfanylethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
CID 155542171
2-[(3R,8R,11S,14S,17S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-23-(4-aminobutyl)-32-(3-carbamimidamidopropyl)-17-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-14,26,35-tris(2-methylsulfanylethyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontan-29-yl]acetic acid
CID 155535573
2-[(4R,7S,10S,13S,19R,22S,25S,28S,31S,34S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-34-methyl-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155542575
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155534628
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34S,37S)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-7,13-bis[(1R)-1-hydroxyethyl]-34-methyl-22,31-bis(2-methylsulfanylethyl)-10-(2-methylsulfonylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-25-yl]acetic acid
CID 155562457

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride (CID 155525589) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride is Cl.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is IEAYYRMCTIUENO-FGSYKBMASA-N. The full InChI is InChI=1S/C164H244N46O44S5.ClH/c1-84(2)130(158(251)192-104(41-24-27-58-167)140(233)194-111(65-90-31-14-12-15-32-90)147(240)189-106(43-29-60-176-163(171)172)141(234)196-114(68-93-47-51-97(219)52-48-93)149(242)200-118(72-129(225)226)154(247)210-133(88(7)216)161(254)202-119(78-211)134(168)227)208-153(246)116(70-95-74-179-101-38-21-19-36-99(95)101)201-159(252)131(85(3)4)209-157(250)124-83-259-258-82-123(138(231)182-76-126(221)185-108(53-62-255-9)144(237)187-105(42-28-59-175-162(169)170)143(236)199-117(71-128(223)224)152(245)191-109(54-63-256-10)145(238)186-102(39-22-25-56-165)136(229)180-77-127(222)207-132(87(6)215)160(253)193-110(55-64-257-11)146(239)204-122(81-214)156(249)206-124)205-150(243)112(66-91-33-16-13-17-34-91)197-151(244)115(69-94-73-178-100-37-20-18-35-98(94)100)198-139(232)103(40-23-26-57-166)188-148(241)113(67-92-45-49-96(218)50-46-92)195-142(235)107(44-30-61-177-164(173)174)190-155(248)121(80-213)203-135(228)86(5)183-125(220)75-181-137(230)120(79-212)184-89(8)217;/h12-21,31-38,45-52,73-74,84-88,102-124,130-133,178-179,211-216,218-219H,22-30,39-44,53-72,75-83,165-167H2,1-11H3,(H2,168,227)(H,180,229)(H,181,230)(H,182,231)(H,183,220)(H,184,217)(H,185,221)(H,186,238)(H,187,237)(H,188,241)(H,189,240)(H,190,248)(H,191,245)(H,192,251)(H,193,253)(H,194,233)(H,195,235)(H,196,234)(H,197,244)(H,198,232)(H,199,236)(H,200,242)(H,201,252)(H,202,254)(H,203,228)(H,204,239)(H,205,243)(H,206,249)(H,207,222)(H,208,246)(H,209,250)(H,210,247)(H,223,224)(H,225,226)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177);1H/t86-,87+,88+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,130-,131-,132-,133-;/m0./s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 3760.83 g/mol, XLogP of -13.49, 97 rotatable bonds, 56 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31S,37R)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-19-(4-aminobutyl)-28-(3-carbamimidamidopropyl)-25-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-10,22,31-tris(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 155525589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).