(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))

C161H213Mn3N33O48S2+6 — CID 140760896

IUPAC(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)NC(=O)CNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/C161H213N33O48S2.3Mn/c1-88(2)60-108(146(224)177-109(62-93-41-47-101(197)48-42-93)147(225)175-107(143(162)221)61-92-39-45-96(46-40-92)95-26-9-6-10-27-95)176-153(231)116-83-243-244-84-117(185-152(230)113(67-99-71-164-86-171-99)180-149(227)111(65-97-69-168-104-29-12-11-28-103(97)104)179-144(222)105(30-19-21-57-166-128(199)54-51-125(159(237)238)192(80-138(215)216)121-35-16-13-32-118(121)188(74-132(203)204)75-133(205)206)173-131(202)73-169-130(201)56-53-127(161(241)242)194(82-140(219)220)123-37-18-15-34-120(123)190(78-136(211)212)79-137(213)214)154(232)186-142(90(4)196)157(235)187-141(89(3)195)156(234)174-106(31-20-22-58-167-129(200)55-52-126(160(239)240)193(81-139(217)218)122-36-17-14-33-119(122)189(76-134(207)208)77-135(209)210)145(223)183-115(64-91-24-7-5-8-25-91)158(236)191-59-23-38-124(191)155(233)182-114(68-100-72-165-87-172-100)151(229)181-112(66-98-70-163-85-170-98)150(228)178-110(148(226)184-116)63-94-43-49-102(198)50-44-94;;;/h5-12,24-29,39-50,69-72,85-90,105-127,141-142,168,195-198H,13-23,30-38,51-68,73-84H2,1-4H3,(H2,162,221)(H,163,170)(H,164,171)(H,165,172)(H,166,199)(H,167,200)(H,169,201)(H,173,202)(H,174,234)(H,175,225)(H,176,231)(H,177,224)(H,178,228)(H,179,222)(H,180,227)(H,181,229)(H,182,233)(H,183,223)(H,184,226)(H,185,230)(H,186,232)(H,187,235)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,237,238)(H,239,240)(H,241,242);;;/q;3*+2/t89-,90-,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,141+,142+;;;/m1.../s1
InChIKeyQFZYOEHESBAZLC-PDCWRGPTSA-N
MW3607.61 g/mol
LogP-2.50
Rot. Bonds86

About (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))

(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) (PubChem CID 140760896) has the molecular formula C161H213Mn3N33O48S2+6 and a molecular weight of 3607.61 g/mol. Its IUPAC name is (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)).

Molecular Properties

Compound Name(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))
PubChem CID140760896
Molecular FormulaC161H213Mn3N33O48S2+6
Molecular Weight3607.61 g/mol
Exact Mass3605.28
IUPAC Name(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)NC(=O)CNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/C161H213N33O48S2.3Mn/c1-88(2)60-108(146(224)177-109(62-93-41-47-101(197)48-42-93)147(225)175-107(143(162)221)61-92-39-45-96(46-40-92)95-26-9-6-10-27-95)176-153(231)116-83-243-244-84-117(185-152(230)113(67-99-71-164-86-171-99)180-149(227)111(65-97-69-168-104-29-12-11-28-103(97)104)179-144(222)105(30-19-21-57-166-128(199)54-51-125(159(237)238)192(80-138(215)216)121-35-16-13-32-118(121)188(74-132(203)204)75-133(205)206)173-131(202)73-169-130(201)56-53-127(161(241)242)194(82-140(219)220)123-37-18-15-34-120(123)190(78-136(211)212)79-137(213)214)154(232)186-142(90(4)196)157(235)187-141(89(3)195)156(234)174-106(31-20-22-58-167-129(200)55-52-126(160(239)240)193(81-139(217)218)122-36-17-14-33-119(122)189(76-134(207)208)77-135(209)210)145(223)183-115(64-91-24-7-5-8-25-91)158(236)191-59-23-38-124(191)155(233)182-114(68-100-72-165-87-172-100)151(229)181-112(66-98-70-163-85-170-98)150(228)178-110(148(226)184-116)63-94-43-49-102(198)50-44-94;;;/h5-12,24-29,39-50,69-72,85-90,105-127,141-142,168,195-198H,13-23,30-38,51-68,73-84H2,1-4H3,(H2,162,221)(H,163,170)(H,164,171)(H,165,172)(H,166,199)(H,167,200)(H,169,201)(H,173,202)(H,174,234)(H,175,225)(H,176,231)(H,177,224)(H,178,228)(H,179,222)(H,180,227)(H,181,229)(H,182,233)(H,183,223)(H,184,226)(H,185,230)(H,186,232)(H,187,235)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,237,238)(H,239,240)(H,241,242);;;/q;3*+2/t89-,90-,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,141+,142+;;;/m1.../s1
InChIKeyQFZYOEHESBAZLC-PDCWRGPTSA-N
XLogP-2.50
TPSA1236.99 Ų
H-Bond Donors39
H-Bond Acceptors47
Rotatable Bonds86
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003607.61
LogP ≤ 5-2.50
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1047

Analyze (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80,89-tris(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734477
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-86-[(4-phenylphenyl)methyl]-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734475
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-45,69,92-tris(3-carbamimidamidopropyl)-4,13,19-tris(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 127047069
(2S,3R)-2-[[(10S,13S,19R)-19-[[(2S)-2-[[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 177399240
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,83S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-83-methyl-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734436
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-89-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-86-methyl-57,80-bis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734485
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 127047333
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,92-bis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-69-(1H-indol-2-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 127046908
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171340302
5-[4-[20-[[8-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-3-benzyl-15-[3-[[9-[[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]acetyl]amino]-5-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-2-oxopropyl]-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-4-(1H-imidazol-4-yl)-2-oxobutyl]-9,12-bis(1-hydroxyethyl)-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,21,24,27,30-pentazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 159778944
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 73347473
(2S)-2-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,24S,27S,30R,35R,38S)-3,21-bis(4-aminobutyl)-30-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-15-benzyl-6-(3-carbamimidamidopropyl)-24-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,14,17,20,23,26,29,37-decaoxo-32,33-dithia-1,4,7,13,16,19,22,25,28,36-decazatricyclo[36.3.0.09,13]hentetracontane-35-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
CID 171378644

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))?
The IUPAC name of (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) (CID 140760896) is (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)).
What is the SMILES notation for (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))?
The canonical SMILES for (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) is CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)NC(=O)CNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))?
The InChIKey is QFZYOEHESBAZLC-PDCWRGPTSA-N. The full InChI is InChI=1S/C161H213N33O48S2.3Mn/c1-88(2)60-108(146(224)177-109(62-93-41-47-101(197)48-42-93)147(225)175-107(143(162)221)61-92-39-45-96(46-40-92)95-26-9-6-10-27-95)176-153(231)116-83-243-244-84-117(185-152(230)113(67-99-71-164-86-171-99)180-149(227)111(65-97-69-168-104-29-12-11-28-103(97)104)179-144(222)105(30-19-21-57-166-128(199)54-51-125(159(237)238)192(80-138(215)216)121-35-16-13-32-118(121)188(74-132(203)204)75-133(205)206)173-131(202)73-169-130(201)56-53-127(161(241)242)194(82-140(219)220)123-37-18-15-34-120(123)190(78-136(211)212)79-137(213)214)154(232)186-142(90(4)196)157(235)187-141(89(3)195)156(234)174-106(31-20-22-58-167-129(200)55-52-126(160(239)240)193(81-139(217)218)122-36-17-14-33-119(122)189(76-134(207)208)77-135(209)210)145(223)183-115(64-91-24-7-5-8-25-91)158(236)191-59-23-38-124(191)155(233)182-114(68-100-72-165-87-172-100)151(229)181-112(66-98-70-163-85-170-98)150(228)178-110(148(226)184-116)63-94-43-49-102(198)50-44-94;;;/h5-12,24-29,39-50,69-72,85-90,105-127,141-142,168,195-198H,13-23,30-38,51-68,73-84H2,1-4H3,(H2,162,221)(H,163,170)(H,164,171)(H,165,172)(H,166,199)(H,167,200)(H,169,201)(H,173,202)(H,174,234)(H,175,225)(H,176,231)(H,177,224)(H,178,228)(H,179,222)(H,180,227)(H,181,229)(H,182,233)(H,183,223)(H,184,226)(H,185,230)(H,186,232)(H,187,235)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,237,238)(H,239,240)(H,241,242);;;/q;3*+2/t89-,90-,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,141+,142+;;;/m1.../s1.
What are the key properties of (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+))?
(2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) has a molecular weight of 3607.61 g/mol, XLogP of -2.50, 86 rotatable bonds, 39 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]-2-[[2-[[(4R)-4-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]-5-oxopentanoic acid;tris(manganese(2+)) is sourced from PubChem (CID 140760896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).