(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C161H263N49O39S2 — CID 45269650

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C161H263N49O39S2/c1-77(2)45-104(188-126(214)67-177-139(225)114(55-95-63-170-73-179-95)198-152(238)116(57-97-65-172-75-181-97)200-148(234)110(51-83(13)14)195-146(232)108(49-81(9)10)192-132(218)88(23)165)144(230)203-119(60-124(168)212)154(240)207-121(156(242)184-89(24)133(219)190-102(40-32-35-43-163)137(223)175-69-128(216)209-130(86(19)20)158(244)205-106(47-79(5)6)141(227)186-92(27)160(246)247)71-250-251-72-122(157(243)185-90(25)134(220)191-103(41-33-36-44-164)138(224)176-70-129(217)210-131(87(21)22)159(245)206-107(48-80(7)8)142(228)187-93(28)161(248)249)208-155(241)120(61-125(169)213)204-145(231)105(46-78(3)4)189-127(215)68-178-140(226)115(56-96-64-171-74-180-96)199-153(239)117(58-98-66-173-76-182-98)201-149(235)111(52-84(15)16)196-147(233)109(50-82(11)12)193-135(221)91(26)183-143(229)118(59-123(167)211)202-150(236)112(53-85(17)18)197-151(237)113(194-136(222)100(166)38-31-34-42-162)54-94-62-174-101-39-30-29-37-99(94)101/h29-30,37,39,62-66,73-93,100,102-122,130-131,174H,31-36,38,40-61,67-72,162-166H2,1-28H3,(H2,167,211)(H2,168,212)(H2,169,213)(H,170,179)(H,171,180)(H,172,181)(H,173,182)(H,175,223)(H,176,224)(H,177,225)(H,178,226)(H,183,229)(H,184,242)(H,185,243)(H,186,227)(H,187,228)(H,188,214)(H,189,215)(H,190,219)(H,191,220)(H,192,218)(H,193,221)(H,194,222)(H,195,232)(H,196,233)(H,197,237)(H,198,238)(H,199,239)(H,200,234)(H,201,235)(H,202,236)(H,203,230)(H,204,231)(H,205,244)(H,206,245)(H,207,240)(H,208,241)(H,209,216)(H,210,217)(H,246,247)(H,248,249)/t88-,89-,90-,91-,92-,93-,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,130-,131-/m0/s1
InChIKeyAQJGLZOYKXKQNI-SXRLJDSJSA-N
MW3573.31 g/mol
LogP-9.32
Rot. Bonds119

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 45269650) has the molecular formula C161H263N49O39S2 and a molecular weight of 3573.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID45269650
Molecular FormulaC161H263N49O39S2
Molecular Weight3573.31 g/mol
Exact Mass3570.95
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C161H263N49O39S2/c1-77(2)45-104(188-126(214)67-177-139(225)114(55-95-63-170-73-179-95)198-152(238)116(57-97-65-172-75-181-97)200-148(234)110(51-83(13)14)195-146(232)108(49-81(9)10)192-132(218)88(23)165)144(230)203-119(60-124(168)212)154(240)207-121(156(242)184-89(24)133(219)190-102(40-32-35-43-163)137(223)175-69-128(216)209-130(86(19)20)158(244)205-106(47-79(5)6)141(227)186-92(27)160(246)247)71-250-251-72-122(157(243)185-90(25)134(220)191-103(41-33-36-44-164)138(224)176-70-129(217)210-131(87(21)22)159(245)206-107(48-80(7)8)142(228)187-93(28)161(248)249)208-155(241)120(61-125(169)213)204-145(231)105(46-78(3)4)189-127(215)68-178-140(226)115(56-96-64-171-74-180-96)199-153(239)117(58-98-66-173-76-182-98)201-149(235)111(52-84(15)16)196-147(233)109(50-82(11)12)193-135(221)91(26)183-143(229)118(59-123(167)211)202-150(236)112(53-85(17)18)197-151(237)113(194-136(222)100(166)38-31-34-42-162)54-94-62-174-101-39-30-29-37-99(94)101/h29-30,37,39,62-66,73-93,100,102-122,130-131,174H,31-36,38,40-61,67-72,162-166H2,1-28H3,(H2,167,211)(H2,168,212)(H2,169,213)(H,170,179)(H,171,180)(H,172,181)(H,173,182)(H,175,223)(H,176,224)(H,177,225)(H,178,226)(H,183,229)(H,184,242)(H,185,243)(H,186,227)(H,187,228)(H,188,214)(H,189,215)(H,190,219)(H,191,220)(H,192,218)(H,193,221)(H,194,222)(H,195,232)(H,196,233)(H,197,237)(H,198,238)(H,199,239)(H,200,234)(H,201,235)(H,202,236)(H,203,230)(H,204,231)(H,205,244)(H,206,245)(H,207,240)(H,208,241)(H,209,216)(H,210,217)(H,246,247)(H,248,249)/t88-,89-,90-,91-,92-,93-,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,130-,131-/m0/s1
InChIKeyAQJGLZOYKXKQNI-SXRLJDSJSA-N
XLogP-9.32
TPSA1395.68 Ų
H-Bond Donors47
H-Bond Acceptors48
Rotatable Bonds119
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003573.31
LogP ≤ 5-9.32
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1048

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]propanoyl]amino]hexanoic acid
CID 52945957
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(1S)-5-amino-1-carboxypentyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]propanoyl]amino]hexanoic acid
CID 52947171
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanediamide
CID 71696673
(4S)-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 71496420
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 25081161
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 91666347
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11693846
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 172564851
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 10235479
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175943464
5-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 156588519
(4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175779694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 45269650) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is AQJGLZOYKXKQNI-SXRLJDSJSA-N. The full InChI is InChI=1S/C161H263N49O39S2/c1-77(2)45-104(188-126(214)67-177-139(225)114(55-95-63-170-73-179-95)198-152(238)116(57-97-65-172-75-181-97)200-148(234)110(51-83(13)14)195-146(232)108(49-81(9)10)192-132(218)88(23)165)144(230)203-119(60-124(168)212)154(240)207-121(156(242)184-89(24)133(219)190-102(40-32-35-43-163)137(223)175-69-128(216)209-130(86(19)20)158(244)205-106(47-79(5)6)141(227)186-92(27)160(246)247)71-250-251-72-122(157(243)185-90(25)134(220)191-103(41-33-36-44-164)138(224)176-70-129(217)210-131(87(21)22)159(245)206-107(48-80(7)8)142(228)187-93(28)161(248)249)208-155(241)120(61-125(169)213)204-145(231)105(46-78(3)4)189-127(215)68-178-140(226)115(56-96-64-171-74-180-96)199-153(239)117(58-98-66-173-76-182-98)201-149(235)111(52-84(15)16)196-147(233)109(50-82(11)12)193-135(221)91(26)183-143(229)118(59-123(167)211)202-150(236)112(53-85(17)18)197-151(237)113(194-136(222)100(166)38-31-34-42-162)54-94-62-174-101-39-30-29-37-99(94)101/h29-30,37,39,62-66,73-93,100,102-122,130-131,174H,31-36,38,40-61,67-72,162-166H2,1-28H3,(H2,167,211)(H2,168,212)(H2,169,213)(H,170,179)(H,171,180)(H,172,181)(H,173,182)(H,175,223)(H,176,224)(H,177,225)(H,178,226)(H,183,229)(H,184,242)(H,185,243)(H,186,227)(H,187,228)(H,188,214)(H,189,215)(H,190,219)(H,191,220)(H,192,218)(H,193,221)(H,194,222)(H,195,232)(H,196,233)(H,197,237)(H,198,238)(H,199,239)(H,200,234)(H,201,235)(H,202,236)(H,203,230)(H,204,231)(H,205,244)(H,206,245)(H,207,240)(H,208,241)(H,209,216)(H,210,217)(H,246,247)(H,248,249)/t88-,89-,90-,91-,92-,93-,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,130-,131-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 3573.31 g/mol, XLogP of -9.32, 119 rotatable bonds, 47 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 45269650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).