(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid

C115H164N38O23 — CID 122181519

IUPAC(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](CC(=O)O)C(=O)N3CCCC[C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(C)C)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC1=O
InChIInChI=1S/C115H164N38O23/c1-62(2)90-105(171)149-85-60-136-92(158)71-55-70(56-72(57-71)106(172)153-49-21-36-87(153)108(174)151(3)61-88(154)137-83(58-89(155)156)107(173)152-48-14-12-35-86(152)104(170)147-82(54-65-38-40-67-25-8-10-27-69(67)51-65)100(166)143-76(32-18-45-132-113(123)124)96(162)141-78(98(164)150-90)34-20-47-134-115(127)128)91(157)135-59-84(102(168)144-79(109(175)176)28-11-13-41-116)148-97(163)77(33-19-46-133-114(125)126)140-94(160)74(30-16-43-130-111(119)120)138-93(159)73(29-15-42-129-110(117)118)139-95(161)75(31-17-44-131-112(121)122)142-99(165)81(53-64-37-39-66-24-7-9-26-68(66)50-64)145-101(167)80(146-103(85)169)52-63-22-5-4-6-23-63/h4-10,22-27,37-40,50-51,55-57,62,73-87,90H,11-21,28-36,41-49,52-54,58-61,116H2,1-3H3,(H,135,157)(H,136,158)(H,137,154)(H,138,159)(H,139,161)(H,140,160)(H,141,162)(H,142,165)(H,143,166)(H,144,168)(H,145,167)(H,146,169)(H,147,170)(H,148,163)(H,149,171)(H,150,164)(H,155,156)(H,175,176)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86+,87-,90+/m0/s1
InChIKeyJCSHXHBDIPSMSC-GGUDEPELSA-N
MW2446.82 g/mol
LogP-6.64
Rot. Bonds40

About (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid (PubChem CID 122181519) has the molecular formula C115H164N38O23 and a molecular weight of 2446.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid
PubChem CID122181519
Molecular FormulaC115H164N38O23
Molecular Weight2446.82 g/mol
Exact Mass2445.28
IUPAC Name(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](CC(=O)O)C(=O)N3CCCC[C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(C)C)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC1=O
InChIInChI=1S/C115H164N38O23/c1-62(2)90-105(171)149-85-60-136-92(158)71-55-70(56-72(57-71)106(172)153-49-21-36-87(153)108(174)151(3)61-88(154)137-83(58-89(155)156)107(173)152-48-14-12-35-86(152)104(170)147-82(54-65-38-40-67-25-8-10-27-69(67)51-65)100(166)143-76(32-18-45-132-113(123)124)96(162)141-78(98(164)150-90)34-20-47-134-115(127)128)91(157)135-59-84(102(168)144-79(109(175)176)28-11-13-41-116)148-97(163)77(33-19-46-133-114(125)126)140-94(160)74(30-16-43-130-111(119)120)138-93(159)73(29-15-42-129-110(117)118)139-95(161)75(31-17-44-131-112(121)122)142-99(165)81(53-64-37-39-66-24-7-9-26-68(66)50-64)145-101(167)80(146-103(85)169)52-63-22-5-4-6-23-63/h4-10,22-27,37-40,50-51,55-57,62,73-87,90H,11-21,28-36,41-49,52-54,58-61,116H2,1-3H3,(H,135,157)(H,136,158)(H,137,154)(H,138,159)(H,139,161)(H,140,160)(H,141,162)(H,142,165)(H,143,166)(H,144,168)(H,145,167)(H,146,169)(H,147,170)(H,148,163)(H,149,171)(H,150,164)(H,155,156)(H,175,176)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86+,87-,90+/m0/s1
InChIKeyJCSHXHBDIPSMSC-GGUDEPELSA-N
XLogP-6.64
TPSA998.55 Ų
H-Bond Donors37
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002446.82
LogP ≤ 5-6.64
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,9,31,37-tetrabenzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-12-[(1S)-1-hydroxyethyl]-28-methyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
CID 122181526
(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-6,31,46-tribenzyl-25,37,43,49,52-pentakis(3-carbamimidamidopropyl)-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28-methyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
CID 122181541
(2S)-6-amino-2-[[(6R,9S,12R,19R,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S)-37-benzyl-25,43,46,49,52-pentakis(3-carbamimidamidopropyl)-6-[(4-cyanophenyl)methyl]-9-[(4-fluorophenyl)methyl]-12-[(1S)-1-hydroxyethyl]-28,31-dimethyl-22,40-bis(naphthalen-2-ylmethyl)-4,7,10,13,20,23,26,29,32,35,38,41,44,47,50,53,58,61-octadecaoxo-5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,62-octadecazatetracyclo[32.26.3.13,59.014,19]tetrahexaconta-1(60),2,59(64)-triene-55-carbonyl]amino]hexanoic acid
CID 122181533
(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide
CID 164623077
2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-27-benzyl-6,39-bis(3-carbamimidamidopropyl)-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
CID 176738008
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
CID 166630789
(3S)-3-[[(2R)-2-[[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 164615972
(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aR,4S,7S,7aR,10aS,13S,16S,16aS,19S,19aS,22S,28S,31S,34S,37S,40S,43S,46S,49R,54R,57S,60S,66S,69S,72S,75S,78R,81S,87S,93S,99S)-2a-amino-7,37-bis(4-aminobutyl)-69-(2-amino-2-oxoethyl)-28,99-bis[(2S)-butan-2-yl]-57-(3-carbamimidamidopropyl)-72,93-bis(2-carboxyethyl)-66,75-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-10a,40-bis(hydroxymethyl)-34,43,46-tris[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-4,16a,19-tris(2-methylpropyl)-1a,2,5,8,8a,11a,14,14a,17,17a,20,20a,23,26,27a,29,32,35,38,41,44,47,56,59,65,68,71,74,77,80,86,89,92,95,98-pentatriacontaoxo-19a,87-di(propan-2-yl)-4a,5a,23a,24a,51,52-hexathia-a,3,6,9,9a,12a,15,15a,18,18a,21,21a,24,26a,27,30,33,36,39,42,45,48,55,58,64,67,70,73,76,79,85,88,91,94,97-pentatriacontazahexacyclo[76.43.4.254,107.09,13.060,64.081,85]heptacosahectane-49-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 146018905
4-[4-[[(3S,6R,9S,12S,18S,21S,24S,30R,33S,36S,39S,42S)-30-[(2-amino-2-oxoethyl)carbamoyl]-12,36-dibenzyl-6-(3-carbamimidamidopropyl)-9-(carboxymethyl)-16-methyl-33-(2-methylpropyl)-24-(morpholin-4-ylmethyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-18-[(4-phenylphenyl)methyl]-3,39-di(propan-2-yl)-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-21-yl]methyl]phenyl]benzoic acid
CID 176738005
2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-27-[(4-hydroxyphenyl)methyl]-19-methyl-36-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21,24-bis[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
CID 176738055
3-[(1R,4S,7S,10S,13S,16S,22S,28S,37S,40S,43S,46S,49S,52S,70S)-37-benzyl-28-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-13-(carboxymethyl)-4,7,40,43,49-pentakis(hydroxymethyl)-10-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,69,72-octadecaoxo-70-propan-2-yl-66-thia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,57,68,71-nonadecazapentacyclo[50.15.5.018,22.057,65.059,64]doheptaconta-58,60,62,64-tetraen-46-yl]propanoic acid
CID 167150890
2-[(6S,9S,12S,18R,21S,24S,27S,33S,36S,39S,42S)-12-(2-amino-2-oxoethyl)-18-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-carbamimidamidopropyl)-24-[(4-hydroxyphenyl)methyl]-4,31-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41-tridecaoxo-6,9-bis[(4-phenylphenyl)methyl]-27,33-di(propan-2-yl)-16-thia-1,4,7,10,13,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-yl]acetic acid
CID 176738026

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid (CID 122181519) is (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](CC(=O)O)C(=O)N3CCCC[C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(C)C)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC1=O.
What is the InChIKey of (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid?
The InChIKey is JCSHXHBDIPSMSC-GGUDEPELSA-N. The full InChI is InChI=1S/C115H164N38O23/c1-62(2)90-105(171)149-85-60-136-92(158)71-55-70(56-72(57-71)106(172)153-49-21-36-87(153)108(174)151(3)61-88(154)137-83(58-89(155)156)107(173)152-48-14-12-35-86(152)104(170)147-82(54-65-38-40-67-25-8-10-27-69(67)51-65)100(166)143-76(32-18-45-132-113(123)124)96(162)141-78(98(164)150-90)34-20-47-134-115(127)128)91(157)135-59-84(102(168)144-79(109(175)176)28-11-13-41-116)148-97(163)77(33-19-46-133-114(125)126)140-94(160)74(30-16-43-130-111(119)120)138-93(159)73(29-15-42-129-110(117)118)139-95(161)75(31-17-44-131-112(121)122)142-99(165)81(53-64-37-39-66-24-7-9-26-68(66)50-64)145-101(167)80(146-103(85)169)52-63-22-5-4-6-23-63/h4-10,22-27,37-40,50-51,55-57,62,73-87,90H,11-21,28-36,41-49,52-54,58-61,116H2,1-3H3,(H,135,157)(H,136,158)(H,137,154)(H,138,159)(H,139,161)(H,140,160)(H,141,162)(H,142,165)(H,143,166)(H,144,168)(H,145,167)(H,146,169)(H,147,170)(H,148,163)(H,149,171)(H,150,164)(H,155,156)(H,175,176)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86+,87-,90+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid has a molecular weight of 2446.82 g/mol, XLogP of -6.64, 40 rotatable bonds, 37 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(9S,15R,22R,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55S,58S)-40-benzyl-28,31,46,49,52,55-hexakis(3-carbamimidamidopropyl)-15-(carboxymethyl)-11-methyl-25,43-bis(naphthalen-2-ylmethyl)-4,10,13,16,23,26,29,32,35,38,41,44,47,50,53,56,61,64-octadecaoxo-34-propan-2-yl-5,11,14,17,24,27,30,33,36,39,42,45,48,51,54,57,60,65-octadecazapentacyclo[35.26.3.13,62.05,9.017,22]heptahexaconta-1(63),2,62(67)-triene-58-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 122181519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).