(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C107H166N26O33S3 — CID 131850039

IUPAC(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O)C(C)C)[C@@H](C)CC
InChIInChI=1S/C107H166N26O33S3/c1-12-55(7)84(112)105(163)132-43-18-23-76(132)103(161)131-87(56(8)13-2)104(162)126-71(47-60-26-30-62(135)31-27-60)99(157)122-68(35-39-82(142)143)94(152)120-63(20-14-16-41-108)91(149)119-64(21-15-17-42-109)92(150)124-70(46-59-24-28-61(134)29-25-59)90(148)114-50-80(139)117-65(32-36-77(110)136)97(155)129-85(53(3)4)106(164)133-44-19-22-75(133)102(160)123-69(40-45-167-11)96(154)128-74-52-169-168-51-73(100(158)116-58(10)89(147)130-86(54(5)6)107(165)166)127-95(153)67(33-37-78(111)137)121-93(151)66(34-38-81(140)141)118-79(138)49-113-88(146)57(9)115-98(156)72(48-83(144)145)125-101(74)159/h24-31,53-58,63-76,84-87,134-135H,12-23,32-52,108-109,112H2,1-11H3,(H2,110,136)(H2,111,137)(H,113,146)(H,114,148)(H,115,156)(H,116,158)(H,117,139)(H,118,138)(H,119,149)(H,120,152)(H,121,151)(H,122,157)(H,123,160)(H,124,150)(H,125,159)(H,126,162)(H,127,153)(H,128,154)(H,129,155)(H,130,147)(H,131,161)(H,140,141)(H,142,143)(H,144,145)(H,165,166)/t55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-,86-,87-/m0/s1
InChIKeyKBWBHDBKFIZODA-MBIGCGOPSA-N
MW2440.85 g/mol
LogP-6.66
Rot. Bonds64

About (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 131850039) has the molecular formula C107H166N26O33S3 and a molecular weight of 2440.85 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID131850039
Molecular FormulaC107H166N26O33S3
Molecular Weight2440.85 g/mol
Exact Mass2439.13
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O)C(C)C)[C@@H](C)CC
InChIInChI=1S/C107H166N26O33S3/c1-12-55(7)84(112)105(163)132-43-18-23-76(132)103(161)131-87(56(8)13-2)104(162)126-71(47-60-26-30-62(135)31-27-60)99(157)122-68(35-39-82(142)143)94(152)120-63(20-14-16-41-108)91(149)119-64(21-15-17-42-109)92(150)124-70(46-59-24-28-61(134)29-25-59)90(148)114-50-80(139)117-65(32-36-77(110)136)97(155)129-85(53(3)4)106(164)133-44-19-22-75(133)102(160)123-69(40-45-167-11)96(154)128-74-52-169-168-51-73(100(158)116-58(10)89(147)130-86(54(5)6)107(165)166)127-95(153)67(33-37-78(111)137)121-93(151)66(34-38-81(140)141)118-79(138)49-113-88(146)57(9)115-98(156)72(48-83(144)145)125-101(74)159/h24-31,53-58,63-76,84-87,134-135H,12-23,32-52,108-109,112H2,1-11H3,(H2,110,136)(H2,111,137)(H,113,146)(H,114,148)(H,115,156)(H,116,158)(H,117,139)(H,118,138)(H,119,149)(H,120,152)(H,121,151)(H,122,157)(H,123,160)(H,124,150)(H,125,159)(H,126,162)(H,127,153)(H,128,154)(H,129,155)(H,130,147)(H,131,161)(H,140,141)(H,142,143)(H,144,145)(H,165,166)/t55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-,86-,87-/m0/s1
InChIKeyKBWBHDBKFIZODA-MBIGCGOPSA-N
XLogP-6.66
TPSA947.42 Ų
H-Bond Donors30
H-Bond Acceptors35
Rotatable Bonds64
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.85
LogP ≤ 5-6.66
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-88-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-53,68-bis(4-aminobutyl)-42-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-30-(3-amino-3-oxopropyl)-33,39,80-tris[(2S)-butan-2-yl]-12,24,65-tris(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-71-[(1R)-1-hydroxyethyl]-62-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-27,36,56-trimethyl-18,59,83-tris(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-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-47-carboxylic acid
CID 71300770
(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
4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-butan-2-yl-24,56-bis(2-carboxyethyl)-83-(1-hydroxyethyl)-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-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]-5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 139600479
(4S)-4-[[2-[[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,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]-42-[[(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-4-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]-36,71,80-tris(hydroxymethyl)-15,50,65-tris[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-4-ylmethyl)-21-methyl-12,18,30,59,68-pentakis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-9,27-di(propan-2-yl)-3,4,44,45,90,91-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-6-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 146018890
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
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600825
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[[(2S)-4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175752710
(4S)-4-[[2-[[(aS,1R,3aS,6R,6aS,9S,12S,13aR,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S,45R,50R,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,88S,91S,94S,97S)-13a-[[(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]-6a,39,97-tris(2-amino-2-oxoethyl)-30,94-bis(3-amino-3-oxopropyl)-3a-benzyl-15-[(2S)-butan-2-yl]-36,68-bis(2-carboxyethyl)-9-[(1R)-1-hydroxyethyl]-12,21,80-tris(hydroxymethyl)-27,42,59-tris[(4-hydroxyphenyl)methyl]-77,91-bis(1H-imidazol-5-ylmethyl)-65-methyl-24,33,56,62,74,88-hexakis(2-methylpropyl)-2a,5a,7,8a,10,13,14a,16,19,22,25,28,31,34,37,40,43,52,55,58,61,64,67,70,73,76,79,82,85,87,90,93,96,99-tetratriacontaoxo-a,53,71-tri(propan-2-yl)-3,4,10a,11a,47,48-hexathia-1a,4a,7a,8,11,14,15a,17,20,23,26,29,32,35,38,41,44,51,54,57,60,63,66,69,72,75,78,81,84,86,89,92,95,98-tetratriacontazatricyclo[43.40.23.76,18]pentadecahectane-50-carbonyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 71301236
3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[16-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[1-(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]-13-benzyl-7-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[6-amino-1-[[6-amino-1-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 53396289
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 177380361
(2S)-2-[[(2S)-1-[(2S)-2-[[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-4,36-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-44-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-75-[(2S)-butan-2-yl]-15,53,56-tris(3-carbamimidamidopropyl)-66,69,80-tris(2-carboxyethyl)-18,86-bis(hydroxymethyl)-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 162667028
(4S)-4-[[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-4-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-4-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]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118984463

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 131850039) is (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O)C(C)C)[C@@H](C)CC.
What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KBWBHDBKFIZODA-MBIGCGOPSA-N. The full InChI is InChI=1S/C107H166N26O33S3/c1-12-55(7)84(112)105(163)132-43-18-23-76(132)103(161)131-87(56(8)13-2)104(162)126-71(47-60-26-30-62(135)31-27-60)99(157)122-68(35-39-82(142)143)94(152)120-63(20-14-16-41-108)91(149)119-64(21-15-17-42-109)92(150)124-70(46-59-24-28-61(134)29-25-59)90(148)114-50-80(139)117-65(32-36-77(110)136)97(155)129-85(53(3)4)106(164)133-44-19-22-75(133)102(160)123-69(40-45-167-11)96(154)128-74-52-169-168-51-73(100(158)116-58(10)89(147)130-86(54(5)6)107(165)166)127-95(153)67(33-37-78(111)137)121-93(151)66(34-38-81(140)141)118-79(138)49-113-88(146)57(9)115-98(156)72(48-83(144)145)125-101(74)159/h24-31,53-58,63-76,84-87,134-135H,12-23,32-52,108-109,112H2,1-11H3,(H2,110,136)(H2,111,137)(H,113,146)(H,114,148)(H,115,156)(H,116,158)(H,117,139)(H,118,138)(H,119,149)(H,120,152)(H,121,151)(H,122,157)(H,123,160)(H,124,150)(H,125,159)(H,126,162)(H,127,153)(H,128,154)(H,129,155)(H,130,147)(H,131,161)(H,140,141)(H,142,143)(H,144,145)(H,165,166)/t55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-,86-,87-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2440.85 g/mol, XLogP of -6.66, 64 rotatable bonds, 30 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19S,22R)-7-(3-amino-3-oxopropyl)-10-(2-carboxyethyl)-19-(carboxymethyl)-4-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamoyl]-16-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131850039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).