(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid

C159H261N53O54S — CID 175961929

IUPAC(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C159H261N53O54S/c1-19-75(11)120(145(255)180-67-108(219)185-88(38-42-110(221)222)132(242)194-94(155(265)266)34-26-51-177-159(170)171)206-148(258)119(74(9)10)205-141(251)101(63-116(233)234)198-134(244)91(46-55-267-18)188-137(247)98(60-106(163)217)199-143(253)103-36-29-54-212(103)154(264)124(81(17)215)209-135(245)90(40-44-112(225)226)189-142(252)102-35-27-52-210(102)153(263)93(41-45-113(227)228)192-126(236)78(14)184-136(246)97(59-105(162)216)200-146(256)117(72(5)6)203-139(249)96(58-83-65-173-70-182-83)196-131(241)87(32-24-49-175-157(166)167)190-150(260)122(79(15)213)202-109(220)68-178-125(235)77(13)183-107(218)66-179-128(238)95(56-71(3)4)195-138(248)99(61-114(229)230)201-147(257)118(73(7)8)204-140(250)100(62-115(231)232)197-130(240)85(30-21-22-47-160)187-133(243)89(39-43-111(223)224)191-149(259)121(76(12)20-2)207-151(261)123(80(16)214)208-144(254)104-37-28-53-211(104)152(262)92(33-25-50-176-158(168)169)193-129(239)86(31-23-48-174-156(164)165)186-127(237)84(161)57-82-64-172-69-181-82/h64-65,69-81,84-104,117-124,213-215H,19-63,66-68,160-161H2,1-18H3,(H2,162,216)(H2,163,217)(H,172,181)(H,173,182)(H,178,235)(H,179,238)(H,180,255)(H,183,218)(H,184,246)(H,185,219)(H,186,237)(H,187,243)(H,188,247)(H,189,252)(H,190,260)(H,191,259)(H,192,236)(H,193,239)(H,194,242)(H,195,248)(H,196,241)(H,197,240)(H,198,244)(H,199,253)(H,200,256)(H,201,257)(H,202,220)(H,203,249)(H,204,250)(H,205,251)(H,206,258)(H,207,261)(H,208,254)(H,209,245)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,265,266)(H4,164,165,174)(H4,166,167,175)(H4,168,169,176)(H4,170,171,177)/t75-,76-,77-,78-,79+,80+,81+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,117-,118-,119-,120-,121-,122-,123-,124-/m0/s1
InChIKeyPDNXQHDKMOIZLY-GQAGCZSGSA-N
MW3811.22 g/mol
LogP-20.40
Rot. Bonds125

About (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid (PubChem CID 175961929) has the molecular formula C159H261N53O54S and a molecular weight of 3811.22 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid
PubChem CID175961929
Molecular FormulaC159H261N53O54S
Molecular Weight3811.22 g/mol
Exact Mass3808.90
IUPAC Name(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C159H261N53O54S/c1-19-75(11)120(145(255)180-67-108(219)185-88(38-42-110(221)222)132(242)194-94(155(265)266)34-26-51-177-159(170)171)206-148(258)119(74(9)10)205-141(251)101(63-116(233)234)198-134(244)91(46-55-267-18)188-137(247)98(60-106(163)217)199-143(253)103-36-29-54-212(103)154(264)124(81(17)215)209-135(245)90(40-44-112(225)226)189-142(252)102-35-27-52-210(102)153(263)93(41-45-113(227)228)192-126(236)78(14)184-136(246)97(59-105(162)216)200-146(256)117(72(5)6)203-139(249)96(58-83-65-173-70-182-83)196-131(241)87(32-24-49-175-157(166)167)190-150(260)122(79(15)213)202-109(220)68-178-125(235)77(13)183-107(218)66-179-128(238)95(56-71(3)4)195-138(248)99(61-114(229)230)201-147(257)118(73(7)8)204-140(250)100(62-115(231)232)197-130(240)85(30-21-22-47-160)187-133(243)89(39-43-111(223)224)191-149(259)121(76(12)20-2)207-151(261)123(80(16)214)208-144(254)104-37-28-53-211(104)152(262)92(33-25-50-176-158(168)169)193-129(239)86(31-23-48-174-156(164)165)186-127(237)84(161)57-82-64-172-69-181-82/h64-65,69-81,84-104,117-124,213-215H,19-63,66-68,160-161H2,1-18H3,(H2,162,216)(H2,163,217)(H,172,181)(H,173,182)(H,178,235)(H,179,238)(H,180,255)(H,183,218)(H,184,246)(H,185,219)(H,186,237)(H,187,243)(H,188,247)(H,189,252)(H,190,260)(H,191,259)(H,192,236)(H,193,239)(H,194,242)(H,195,248)(H,196,241)(H,197,240)(H,198,244)(H,199,253)(H,200,256)(H,201,257)(H,202,220)(H,203,249)(H,204,250)(H,205,251)(H,206,258)(H,207,261)(H,208,254)(H,209,245)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,265,266)(H4,164,165,174)(H4,166,167,175)(H4,168,169,176)(H4,170,171,177)/t75-,76-,77-,78-,79+,80+,81+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,117-,118-,119-,120-,121-,122-,123-,124-/m0/s1
InChIKeyPDNXQHDKMOIZLY-GQAGCZSGSA-N
XLogP-20.40
TPSA1736.20 Ų
H-Bond Donors59
H-Bond Acceptors55
Rotatable Bonds125
Heavy Atoms267
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003811.22
LogP ≤ 5-20.40
H-Bond Donors ≤ 559
H-Bond Acceptors ≤ 1055

Analyze (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid (CID 175961929) is (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid?
The InChIKey is PDNXQHDKMOIZLY-GQAGCZSGSA-N. The full InChI is InChI=1S/C159H261N53O54S/c1-19-75(11)120(145(255)180-67-108(219)185-88(38-42-110(221)222)132(242)194-94(155(265)266)34-26-51-177-159(170)171)206-148(258)119(74(9)10)205-141(251)101(63-116(233)234)198-134(244)91(46-55-267-18)188-137(247)98(60-106(163)217)199-143(253)103-36-29-54-212(103)154(264)124(81(17)215)209-135(245)90(40-44-112(225)226)189-142(252)102-35-27-52-210(102)153(263)93(41-45-113(227)228)192-126(236)78(14)184-136(246)97(59-105(162)216)200-146(256)117(72(5)6)203-139(249)96(58-83-65-173-70-182-83)196-131(241)87(32-24-49-175-157(166)167)190-150(260)122(79(15)213)202-109(220)68-178-125(235)77(13)183-107(218)66-179-128(238)95(56-71(3)4)195-138(248)99(61-114(229)230)201-147(257)118(73(7)8)204-140(250)100(62-115(231)232)197-130(240)85(30-21-22-47-160)187-133(243)89(39-43-111(223)224)191-149(259)121(76(12)20-2)207-151(261)123(80(16)214)208-144(254)104-37-28-53-211(104)152(262)92(33-25-50-176-158(168)169)193-129(239)86(31-23-48-174-156(164)165)186-127(237)84(161)57-82-64-172-69-181-82/h64-65,69-81,84-104,117-124,213-215H,19-63,66-68,160-161H2,1-18H3,(H2,162,216)(H2,163,217)(H,172,181)(H,173,182)(H,178,235)(H,179,238)(H,180,255)(H,183,218)(H,184,246)(H,185,219)(H,186,237)(H,187,243)(H,188,247)(H,189,252)(H,190,260)(H,191,259)(H,192,236)(H,193,239)(H,194,242)(H,195,248)(H,196,241)(H,197,240)(H,198,244)(H,199,253)(H,200,256)(H,201,257)(H,202,220)(H,203,249)(H,204,250)(H,205,251)(H,206,258)(H,207,261)(H,208,254)(H,209,245)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,265,266)(H4,164,165,174)(H4,166,167,175)(H4,168,169,176)(H4,170,171,177)/t75-,76-,77-,78-,79+,80+,81+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,117-,118-,119-,120-,121-,122-,123-,124-/m0/s1.
What are the key properties of (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid?
(4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid has a molecular weight of 3811.22 g/mol, XLogP of -20.40, 125 rotatable bonds, 59 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175961929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).