(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid

C142H227N43O37S7 — CID 44567786

IUPAC(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
SMILESC=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@H]2NC(=O)C(=C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](CCCNN)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@@H]5CSC[C@@H](NC(=O)/C(=C\C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C142H227N43O37S7/c1-24-66(9)102(146)132(211)162-81(29-6)117(196)172-91-57-225-58-92(174-138(217)106(69(12)27-4)178-114(193)73(16)158-135(214)104(67(10)25-2)180-129(91)208)130(209)184-111-78(21)229-60-93(160-101(190)55-151-131(210)97-39-35-45-185(97)141(111)220)125(204)164-83(38-34-44-155-147)120(199)182-108-75(18)226-59-94(161-100(189)54-150-116(195)84(40-46-223-22)166-136(215)105(68(11)26-3)177-113(192)71(14)156-99(188)53-152-133(108)212)126(205)169-89(50-98(145)187)122(201)165-85(41-47-224-23)118(197)163-82(36-30-32-42-143)119(198)183-109-76(19)228-62-96-127(206)168-87(48-79-51-148-63-153-79)121(200)173-95(61-227-77(20)110(140(219)175-96)181-115(194)74(17)159-139(109)218)128(207)171-90(56-186)124(203)179-107(70(13)28-5)137(216)170-88(49-80-52-149-64-154-80)123(202)176-103(65(7)8)134(213)157-72(15)112(191)167-86(142(221)222)37-31-33-43-144/h29,51-52,63-71,75-78,82-97,102-111,155,186H,15-17,24-28,30-50,53-62,143-144,146-147H2,1-14,18-23H3,(H2,145,187)(H,148,153)(H,149,154)(H,150,195)(H,151,210)(H,152,212)(H,156,188)(H,157,213)(H,158,214)(H,159,218)(H,160,190)(H,161,189)(H,162,211)(H,163,197)(H,164,204)(H,165,201)(H,166,215)(H,167,191)(H,168,206)(H,169,205)(H,170,216)(H,171,207)(H,172,196)(H,173,200)(H,174,217)(H,175,219)(H,176,202)(H,177,192)(H,178,193)(H,179,203)(H,180,208)(H,181,194)(H,182,199)(H,183,198)(H,184,209)(H,221,222)/b81-29+/t66-,67-,68-,69-,70-,71-,75-,76-,77-,78-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+/m0/s1
InChIKeyHZQRATOABKBXJZ-STTLGUQMSA-N
MW3353.11 g/mol
LogP-12.23
Rot. Bonds67

About (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid

(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid (PubChem CID 44567786) has the molecular formula C142H227N43O37S7 and a molecular weight of 3353.11 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
PubChem CID44567786
Molecular FormulaC142H227N43O37S7
Molecular Weight3353.11 g/mol
Exact Mass3350.52
IUPAC Name(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
SMILESC=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@H]2NC(=O)C(=C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](CCCNN)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@@H]5CSC[C@@H](NC(=O)/C(=C\C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C142H227N43O37S7/c1-24-66(9)102(146)132(211)162-81(29-6)117(196)172-91-57-225-58-92(174-138(217)106(69(12)27-4)178-114(193)73(16)158-135(214)104(67(10)25-2)180-129(91)208)130(209)184-111-78(21)229-60-93(160-101(190)55-151-131(210)97-39-35-45-185(97)141(111)220)125(204)164-83(38-34-44-155-147)120(199)182-108-75(18)226-59-94(161-100(189)54-150-116(195)84(40-46-223-22)166-136(215)105(68(11)26-3)177-113(192)71(14)156-99(188)53-152-133(108)212)126(205)169-89(50-98(145)187)122(201)165-85(41-47-224-23)118(197)163-82(36-30-32-42-143)119(198)183-109-76(19)228-62-96-127(206)168-87(48-79-51-148-63-153-79)121(200)173-95(61-227-77(20)110(140(219)175-96)181-115(194)74(17)159-139(109)218)128(207)171-90(56-186)124(203)179-107(70(13)28-5)137(216)170-88(49-80-52-149-64-154-80)123(202)176-103(65(7)8)134(213)157-72(15)112(191)167-86(142(221)222)37-31-33-43-144/h29,51-52,63-71,75-78,82-97,102-111,155,186H,15-17,24-28,30-50,53-62,143-144,146-147H2,1-14,18-23H3,(H2,145,187)(H,148,153)(H,149,154)(H,150,195)(H,151,210)(H,152,212)(H,156,188)(H,157,213)(H,158,214)(H,159,218)(H,160,190)(H,161,189)(H,162,211)(H,163,197)(H,164,204)(H,165,201)(H,166,215)(H,167,191)(H,168,206)(H,169,205)(H,170,216)(H,171,207)(H,172,196)(H,173,200)(H,174,217)(H,175,219)(H,176,202)(H,177,192)(H,178,193)(H,179,203)(H,180,208)(H,181,194)(H,182,199)(H,183,198)(H,184,209)(H,221,222)/b81-29+/t66-,67-,68-,69-,70-,71-,75-,76-,77-,78-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+/m0/s1
InChIKeyHZQRATOABKBXJZ-STTLGUQMSA-N
XLogP-12.23
TPSA1225.60 Ų
H-Bond Donors42
H-Bond Acceptors50
Rotatable Bonds67
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003353.11
LogP ≤ 5-12.23
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1050

Analyze (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[7-[[(2R)-6-amino-2-[[(2R)-2-[[4-amino-2-[[21-[[(2R)-6-amino-2-[[3-[[15-[[(Z)-2-[(2-amino-3-methylpentanoyl)amino]but-2-enoyl]amino]-12-butan-2-yl-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
CID 155977640
(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,4S,7S,8S,11R,14S,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(2-amino-2-oxoethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
CID 155489899
(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1R,4S,7R,11R,14S,17R)-7-[[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R,9R,12S,15S,21R)-21-[[(2S)-6-amino-2-[[(3R,7R,13S)-3-[[(3R,6S,12S,15R)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-9-methylidene-6,12-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]-(4-aminobutyl)carbamoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
CID 73350219
(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,4S,7S,8S,11R,14S,17R,20S)-7-[[2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]acetyl]amino]-14-(2-amino-2-oxoethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid
CID 137332048
(2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid
CID 137332053
(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,13S,16S,19S,22S,25S,28S,31S,34R)-34-[[(2S)-2-amino-3-methylbutanoyl]amino]-16,25-bis[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-22,28-bis(1H-imidazol-5-ylmethyl)-7,19-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid
CID 86573412
(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide
CID 73345252
2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
CID 171706642
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 72941489
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(19S,25S,28S,34S,40S)-52-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163325263
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxo-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S,45S,48S,53R)-21,24,45-tris(2-amino-2-oxoethyl)-6-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-30-(3-carbamimidamidopropyl)-48-(hydroxymethyl)-12-(1H-imidazol-5-ylmethyl)-36-methyl-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-9,27-di(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]pentanoic acid
CID 166627162
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,69-bis(3-carbamimidamidopropyl)-54-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187282

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid (CID 44567786) is (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid is C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@H]2NC(=O)C(=C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](CCCNN)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@@H]5CSC[C@@H](NC(=O)/C(=C\C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid?
The InChIKey is HZQRATOABKBXJZ-STTLGUQMSA-N. The full InChI is InChI=1S/C142H227N43O37S7/c1-24-66(9)102(146)132(211)162-81(29-6)117(196)172-91-57-225-58-92(174-138(217)106(69(12)27-4)178-114(193)73(16)158-135(214)104(67(10)25-2)180-129(91)208)130(209)184-111-78(21)229-60-93(160-101(190)55-151-131(210)97-39-35-45-185(97)141(111)220)125(204)164-83(38-34-44-155-147)120(199)182-108-75(18)226-59-94(161-100(189)54-150-116(195)84(40-46-223-22)166-136(215)105(68(11)26-3)177-113(192)71(14)156-99(188)53-152-133(108)212)126(205)169-89(50-98(145)187)122(201)165-85(41-47-224-23)118(197)163-82(36-30-32-42-143)119(198)183-109-76(19)228-62-96-127(206)168-87(48-79-51-148-63-153-79)121(200)173-95(61-227-77(20)110(140(219)175-96)181-115(194)74(17)159-139(109)218)128(207)171-90(56-186)124(203)179-107(70(13)28-5)137(216)170-88(49-80-52-149-64-154-80)123(202)176-103(65(7)8)134(213)157-72(15)112(191)167-86(142(221)222)37-31-33-43-144/h29,51-52,63-71,75-78,82-97,102-111,155,186H,15-17,24-28,30-50,53-62,143-144,146-147H2,1-14,18-23H3,(H2,145,187)(H,148,153)(H,149,154)(H,150,195)(H,151,210)(H,152,212)(H,156,188)(H,157,213)(H,158,214)(H,159,218)(H,160,190)(H,161,189)(H,162,211)(H,163,197)(H,164,204)(H,165,201)(H,166,215)(H,167,191)(H,168,206)(H,169,205)(H,170,216)(H,171,207)(H,172,196)(H,173,200)(H,174,217)(H,175,219)(H,176,202)(H,177,192)(H,178,193)(H,179,203)(H,180,208)(H,181,194)(H,182,199)(H,183,198)(H,184,209)(H,221,222)/b81-29+/t66-,67-,68-,69-,70-,71-,75-,76-,77-,78-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+/m0/s1.
What are the key properties of (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid?
(2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid has a molecular weight of 3353.11 g/mol, XLogP of -12.23, 67 rotatable bonds, 42 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1S,7S,8S,11R,14R,17R,20S)-7-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(E)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-6,12-bis[(2S)-butan-2-yl]-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-5-hydrazinylpentanoyl]amino]-12-[(2S)-butan-2-yl]-15,22-dimethyl-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-8,20-dimethyl-4-methylidene-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid is sourced from PubChem (CID 44567786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).