(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid

C104H146N26O28S3 — CID 134687684

IUPAC(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]2C)NC(=O)[C@H]2CSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](C)SC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2
InChIInChI=1S/C104H146N26O28S3/c1-52(2)79-100(152)125-71-49-159-48-70(95(147)124-72-50-160-57(7)81(102(154)121-68(91(143)126-79)44-61-31-18-11-19-32-61)127-92(144)67(43-60-29-16-10-17-30-60)120-98(150)74-35-24-40-130(74)78(134)47-111-87(139)65(41-58-25-12-8-13-26-58)119-85(137)54(4)113-94(72)146)123-89(141)63(36-37-75(108)131)116-88(140)62(33-20-22-38-105)115-96(148)73(122-86(138)55(5)112-90(142)66(118-84(136)53(3)107)42-59-27-14-9-15-28-59)51-161-56(6)80(101(153)117-64(103(155)156)34-21-23-39-106)128-93(145)69(45-76(109)132)114-77(133)46-110-99(151)82(129-97(71)149)83(135)104(157)158/h8-19,25-32,52-57,62-74,79-83,135H,20-24,33-51,105-107H2,1-7H3,(H2,108,131)(H2,109,132)(H,110,151)(H,111,139)(H,112,142)(H,113,146)(H,114,133)(H,115,148)(H,116,140)(H,117,153)(H,118,136)(H,119,137)(H,120,150)(H,121,154)(H,122,138)(H,123,141)(H,124,147)(H,125,152)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,155,156)(H,157,158)/t53-,54-,55-,56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,79-,80+,81+,82-,83+/m0/s1
InChIKeyYOOPCKCWLNTMQU-DENLVSOYSA-N
MW2304.67 g/mol
LogP-9.10
Rot. Bonds33

About (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid (PubChem CID 134687684) has the molecular formula C104H146N26O28S3 and a molecular weight of 2304.67 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid
PubChem CID134687684
Molecular FormulaC104H146N26O28S3
Molecular Weight2304.67 g/mol
Exact Mass2303.00
IUPAC Name(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]2C)NC(=O)[C@H]2CSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](C)SC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2
InChIInChI=1S/C104H146N26O28S3/c1-52(2)79-100(152)125-71-49-159-48-70(95(147)124-72-50-160-57(7)81(102(154)121-68(91(143)126-79)44-61-31-18-11-19-32-61)127-92(144)67(43-60-29-16-10-17-30-60)120-98(150)74-35-24-40-130(74)78(134)47-111-87(139)65(41-58-25-12-8-13-26-58)119-85(137)54(4)113-94(72)146)123-89(141)63(36-37-75(108)131)116-88(140)62(33-20-22-38-105)115-96(148)73(122-86(138)55(5)112-90(142)66(118-84(136)53(3)107)42-59-27-14-9-15-28-59)51-161-56(6)80(101(153)117-64(103(155)156)34-21-23-39-106)128-93(145)69(45-76(109)132)114-77(133)46-110-99(151)82(129-97(71)149)83(135)104(157)158/h8-19,25-32,52-57,62-74,79-83,135H,20-24,33-51,105-107H2,1-7H3,(H2,108,131)(H2,109,132)(H,110,151)(H,111,139)(H,112,142)(H,113,146)(H,114,133)(H,115,148)(H,116,140)(H,117,153)(H,118,136)(H,119,137)(H,120,150)(H,121,154)(H,122,138)(H,123,141)(H,124,147)(H,125,152)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,155,156)(H,157,158)/t53-,54-,55-,56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,79-,80+,81+,82-,83+/m0/s1
InChIKeyYOOPCKCWLNTMQU-DENLVSOYSA-N
XLogP-9.10
TPSA861.38 Ų
H-Bond Donors28
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.67
LogP ≤ 5-9.10
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-43-(3-amino-3-oxopropyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
CID 71527335
(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
CID 71527336
2-[51,80,92-tris(4-aminobutyl)-5a-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-9-[(2-amino-4-methylsulfanylbutanoyl)amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis(1-hydroxyethyl)-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid
CID 155885738
(10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide
CID 164946944
3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid
CID 52949270
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)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 171347798
(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 167092798
3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid
CID 170003041
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28R,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 137091151
2-[(1R,7S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-43-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10-(2-amino-2-oxoethyl)-13-benzyl-19-carbamoyl-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-16-yl]acetic acid
CID 172652856
2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171666701

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid (CID 134687684) is (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]2C)NC(=O)[C@H]2CSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](C)SC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N2.
What is the InChIKey of (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid?
The InChIKey is YOOPCKCWLNTMQU-DENLVSOYSA-N. The full InChI is InChI=1S/C104H146N26O28S3/c1-52(2)79-100(152)125-71-49-159-48-70(95(147)124-72-50-160-57(7)81(102(154)121-68(91(143)126-79)44-61-31-18-11-19-32-61)127-92(144)67(43-60-29-16-10-17-30-60)120-98(150)74-35-24-40-130(74)78(134)47-111-87(139)65(41-58-25-12-8-13-26-58)119-85(137)54(4)113-94(72)146)123-89(141)63(36-37-75(108)131)116-88(140)62(33-20-22-38-105)115-96(148)73(122-86(138)55(5)112-90(142)66(118-84(136)53(3)107)42-59-27-14-9-15-28-59)51-161-56(6)80(101(153)117-64(103(155)156)34-21-23-39-106)128-93(145)69(45-76(109)132)114-77(133)46-110-99(151)82(129-97(71)149)83(135)104(157)158/h8-19,25-32,52-57,62-74,79-83,135H,20-24,33-51,105-107H2,1-7H3,(H2,108,131)(H2,109,132)(H,110,151)(H,111,139)(H,112,142)(H,113,146)(H,114,133)(H,115,148)(H,116,140)(H,117,153)(H,118,136)(H,119,137)(H,120,150)(H,121,154)(H,122,138)(H,123,141)(H,124,147)(H,125,152)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,155,156)(H,157,158)/t53-,54-,55-,56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,79-,80+,81+,82-,83+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid has a molecular weight of 2304.67 g/mol, XLogP of -9.10, 33 rotatable bonds, 28 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(1S,4R,7S,10S,19S,22S,25S,28S,31S,34R,37S,43S,46S,47S,50R,53S,56S,62S)-53-(4-aminobutyl)-43-(2-amino-2-oxoethyl)-56-(3-amino-3-oxopropyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-10,22,28-tribenzyl-37-[(R)-carboxy(hydroxy)methyl]-7,47,62-trimethyl-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-31-propan-2-yl-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecazatetracyclo[32.24.3.34,25.015,19]tetrahexacontane-46-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 134687684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).