(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C109H170N14O39S5 — CID 160762761

IUPAC(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](CC(=O)C1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@@H](C)C(=O)CNC(=O)OCCSSC[C@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)Cc2ccc(S(N)(=O)=O)cc2)C(=O)O)cs1)C(C)C
InChIInChI=1S/C109H170N14O39S5/c1-9-14-102(136)161-74-123(107(140)89(76(5)10-2)62-95(128)93-16-11-12-30-120(93)8)94(75(3)4)64-97(162-78(7)124)106-119-92(73-163-106)105(139)117-83(60-79-17-23-84(125)24-18-79)59-77(6)96(129)67-115-109(143)160-57-58-164-165-72-81(108(141)142)65-114-104(138)91(63-100(132)133)118-103(137)90(110)66-113-98(130)29-34-149-36-38-151-40-42-153-44-46-155-48-50-157-52-54-159-56-55-158-53-51-156-49-47-154-45-43-152-41-39-150-37-35-148-33-13-15-85(126)68-121(69-86(127)61-80-19-25-87(26-20-80)166(111,144)145)31-32-122(71-101(134)135)70-99(131)116-82-21-27-88(28-22-82)167(112,146)147/h17-28,73,75-77,81,83,89-91,93-94,97,125H,9-16,29-72,74,110H2,1-8H3,(H,113,130)(H,114,138)(H,115,143)(H,116,131)(H,117,139)(H,118,137)(H,132,133)(H,134,135)(H,141,142)(H2,111,144,145)(H2,112,146,147)/t76?,77-,81+,83?,89-,90+,91-,93?,94+,97+/m1/s1
InChIKeyRYGZIMPJWVIXAC-XSHASFBVSA-N
MW2460.95 g/mol
LogP3.74
Rot. Bonds97

About (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 160762761) has the molecular formula C109H170N14O39S5 and a molecular weight of 2460.95 g/mol. Its IUPAC name is (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID160762761
Molecular FormulaC109H170N14O39S5
Molecular Weight2460.95 g/mol
Exact Mass2459.04
IUPAC Name(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](CC(=O)C1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@@H](C)C(=O)CNC(=O)OCCSSC[C@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)Cc2ccc(S(N)(=O)=O)cc2)C(=O)O)cs1)C(C)C
InChIInChI=1S/C109H170N14O39S5/c1-9-14-102(136)161-74-123(107(140)89(76(5)10-2)62-95(128)93-16-11-12-30-120(93)8)94(75(3)4)64-97(162-78(7)124)106-119-92(73-163-106)105(139)117-83(60-79-17-23-84(125)24-18-79)59-77(6)96(129)67-115-109(143)160-57-58-164-165-72-81(108(141)142)65-114-104(138)91(63-100(132)133)118-103(137)90(110)66-113-98(130)29-34-149-36-38-151-40-42-153-44-46-155-48-50-157-52-54-159-56-55-158-53-51-156-49-47-154-45-43-152-41-39-150-37-35-148-33-13-15-85(126)68-121(69-86(127)61-80-19-25-87(26-20-80)166(111,144)145)31-32-122(71-101(134)135)70-99(131)116-82-21-27-88(28-22-82)167(112,146)147/h17-28,73,75-77,81,83,89-91,93-94,97,125H,9-16,29-72,74,110H2,1-8H3,(H,113,130)(H,114,138)(H,115,143)(H,116,131)(H,117,139)(H,118,137)(H,132,133)(H,134,135)(H,141,142)(H2,111,144,145)(H2,112,146,147)/t76?,77-,81+,83?,89-,90+,91-,93?,94+,97+/m1/s1
InChIKeyRYGZIMPJWVIXAC-XSHASFBVSA-N
XLogP3.74
TPSA736.86 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds97
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002460.95
LogP ≤ 53.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,6S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-ethyl-4-oxoheptanedioic acid
CID 158692881
CID 165092177
CID 165092177
(2R)-3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-2-methylpropanoic acid
CID 157352869
(4S,7R)-4-[[(2R)-6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[(3S,6R)-6-[[(1R)-2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 162157991
4-[[6-[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-4-oxo-2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]hexanoyl]amino]-7-[[6-[[2-[2-[6-[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]-4-carboxy-6-oxohexanoyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159198194
(4R,7R)-4-acetamido-7-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159481742
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 158332635
(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118929343
[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
CID 159326501
(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(2S)-1-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 146587604
(2S,7R)-7-[[(3S,6R)-6-[[(3S,6R)-6-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3S,6R)-6-[[(4S,7R)-7-[[(4S,7R)-8-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 160960571
CID 158099530
CID 158099530

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 160762761) is (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is CCCC(=O)OCN(C(=O)[C@H](CC(=O)C1CCCCN1C)C(C)CC)[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@@H](C)C(=O)CNC(=O)OCCSSC[C@H](CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)Cc2ccc(S(N)(=O)=O)cc2)C(=O)O)cs1)C(C)C.
What is the InChIKey of (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RYGZIMPJWVIXAC-XSHASFBVSA-N. The full InChI is InChI=1S/C109H170N14O39S5/c1-9-14-102(136)161-74-123(107(140)89(76(5)10-2)62-95(128)93-16-11-12-30-120(93)8)94(75(3)4)64-97(162-78(7)124)106-119-92(73-163-106)105(139)117-83(60-79-17-23-84(125)24-18-79)59-77(6)96(129)67-115-109(143)160-57-58-164-165-72-81(108(141)142)65-114-104(138)91(63-100(132)133)118-103(137)90(110)66-113-98(130)29-34-149-36-38-151-40-42-153-44-46-155-48-50-157-52-54-159-56-55-158-53-51-156-49-47-154-45-43-152-41-39-150-37-35-148-33-13-15-85(126)68-121(69-86(127)61-80-19-25-87(26-20-80)166(111,144)145)31-32-122(71-101(134)135)70-99(131)116-82-21-27-88(28-22-82)167(112,146)147/h17-28,73,75-77,81,83,89-91,93-94,97,125H,9-16,29-72,74,110H2,1-8H3,(H,113,130)(H,114,138)(H,115,143)(H,116,131)(H,117,139)(H,118,137)(H,132,133)(H,134,135)(H,141,142)(H2,111,144,145)(H2,112,146,147)/t76?,77-,81+,83?,89-,90+,91-,93?,94+,97+/m1/s1.
What are the key properties of (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
(3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2460.95 g/mol, XLogP of 3.74, 97 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-3-[2-[[(3R)-5-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]-2-carboxypropyl]amino]-3-[[(2S)-2-amino-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-3-(4-sulfamoylphenyl)propyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160762761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).