(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid

C164H268N26O52S2 — CID 172551424

IUPAC(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(O)c(NC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)CNc3cc(C[C@@H](CCC(=O)O)NC(=O)c4csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n4)ccc3O)N3C(=O)C=CC3=O)N3C(=O)C=CC3=O)c2)cs1)C(C)C
InChIInChI=1S/C164H268N26O52S2/c1-29-107(7)143(183-161(219)163(17,18)185(21)22)159(217)187(25)127(105(3)4)97-131(241-115(15)191)157-181-125(103-243-157)153(213)177-119(43-51-141(203)204)93-117-41-45-129(193)123(95-117)169-99-109(9)171-147(207)111(11)173-149(209)113(13)175-151(211)121(37-31-33-53-165-135(197)101-239-91-89-237-87-85-235-83-81-233-79-77-231-75-73-229-71-69-227-67-65-225-63-61-223-59-57-221-27)179-133(195)39-35-55-167-155(215)145(189-137(199)47-48-138(189)200)146(190-139(201)49-50-140(190)202)156(216)168-56-36-40-134(196)180-122(38-32-34-54-166-136(198)102-240-92-90-238-88-86-236-84-82-234-80-78-232-76-74-230-72-70-228-68-66-226-64-62-224-60-58-222-28)152(212)176-114(14)150(210)174-112(12)148(208)172-110(10)100-170-124-96-118(42-46-130(124)194)94-120(44-52-142(205)206)178-154(214)126-104-244-158(182-126)132(242-116(16)192)98-128(106(5)6)188(26)160(218)144(108(8)30-2)184-162(220)164(19,20)186(23)24/h41-42,45-50,95-96,103-114,119-122,127-128,131-132,143-146,169-170,193-194H,29-40,43-44,51-94,97-102H2,1-28H3,(H,165,197)(H,166,198)(H,167,215)(H,168,216)(H,171,207)(H,172,208)(H,173,209)(H,174,210)(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,195)(H,180,196)(H,183,219)(H,184,220)(H,203,204)(H,205,206)/t107-,108-,109-,110-,111-,112-,113-,114-,119+,120+,121-,122-,127+,128+,131+,132+,143-,144-,145-,146-/m0/s1
InChIKeyXXUSZLKCQAFFJT-WXFSDJAKSA-N
MW3500.21 g/mol
LogP3.19
Rot. Bonds139

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid (PubChem CID 172551424) has the molecular formula C164H268N26O52S2 and a molecular weight of 3500.21 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid
PubChem CID172551424
Molecular FormulaC164H268N26O52S2
Molecular Weight3500.21 g/mol
Exact Mass3497.86
IUPAC Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(O)c(NC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)CNc3cc(C[C@@H](CCC(=O)O)NC(=O)c4csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n4)ccc3O)N3C(=O)C=CC3=O)N3C(=O)C=CC3=O)c2)cs1)C(C)C
InChIInChI=1S/C164H268N26O52S2/c1-29-107(7)143(183-161(219)163(17,18)185(21)22)159(217)187(25)127(105(3)4)97-131(241-115(15)191)157-181-125(103-243-157)153(213)177-119(43-51-141(203)204)93-117-41-45-129(193)123(95-117)169-99-109(9)171-147(207)111(11)173-149(209)113(13)175-151(211)121(37-31-33-53-165-135(197)101-239-91-89-237-87-85-235-83-81-233-79-77-231-75-73-229-71-69-227-67-65-225-63-61-223-59-57-221-27)179-133(195)39-35-55-167-155(215)145(189-137(199)47-48-138(189)200)146(190-139(201)49-50-140(190)202)156(216)168-56-36-40-134(196)180-122(38-32-34-54-166-136(198)102-240-92-90-238-88-86-236-84-82-234-80-78-232-76-74-230-72-70-228-68-66-226-64-62-224-60-58-222-28)152(212)176-114(14)150(210)174-112(12)148(208)172-110(10)100-170-124-96-118(42-46-130(124)194)94-120(44-52-142(205)206)178-154(214)126-104-244-158(182-126)132(242-116(16)192)98-128(106(5)6)188(26)160(218)144(108(8)30-2)184-162(220)164(19,20)186(23)24/h41-42,45-50,95-96,103-114,119-122,127-128,131-132,143-146,169-170,193-194H,29-40,43-44,51-94,97-102H2,1-28H3,(H,165,197)(H,166,198)(H,167,215)(H,168,216)(H,171,207)(H,172,208)(H,173,209)(H,174,210)(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,195)(H,180,196)(H,183,219)(H,184,220)(H,203,204)(H,205,206)/t107-,108-,109-,110-,111-,112-,113-,114-,119+,120+,121-,122-,127+,128+,131+,132+,143-,144-,145-,146-/m0/s1
InChIKeyXXUSZLKCQAFFJT-WXFSDJAKSA-N
XLogP3.19
TPSA989.56 Ų
H-Bond Donors22
H-Bond Acceptors58
Rotatable Bonds139
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003500.21
LogP ≤ 53.19
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2R,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,4-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 155088851
[(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium
CID 164839022
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid
CID 178180191
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 146637959
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]-2-methylpentanoic acid
CID 146421453
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 171782501
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid
CID 166867005
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
CID 157058200
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride
CID 165175467
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[(dimethylamino)methoxy]-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
CID 158846059
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid
CID 146434408
(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 155088593

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid?
The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid (CID 172551424) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid?
The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(O)c(NC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)CNc3cc(C[C@@H](CCC(=O)O)NC(=O)c4csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n4)ccc3O)N3C(=O)C=CC3=O)N3C(=O)C=CC3=O)c2)cs1)C(C)C.
What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid?
The InChIKey is XXUSZLKCQAFFJT-WXFSDJAKSA-N. The full InChI is InChI=1S/C164H268N26O52S2/c1-29-107(7)143(183-161(219)163(17,18)185(21)22)159(217)187(25)127(105(3)4)97-131(241-115(15)191)157-181-125(103-243-157)153(213)177-119(43-51-141(203)204)93-117-41-45-129(193)123(95-117)169-99-109(9)171-147(207)111(11)173-149(209)113(13)175-151(211)121(37-31-33-53-165-135(197)101-239-91-89-237-87-85-235-83-81-233-79-77-231-75-73-229-71-69-227-67-65-225-63-61-223-59-57-221-27)179-133(195)39-35-55-167-155(215)145(189-137(199)47-48-138(189)200)146(190-139(201)49-50-140(190)202)156(216)168-56-36-40-134(196)180-122(38-32-34-54-166-136(198)102-240-92-90-238-88-86-236-84-82-234-80-78-232-76-74-230-72-70-228-68-66-226-64-62-224-60-58-222-28)152(212)176-114(14)150(210)174-112(12)148(208)172-110(10)100-170-124-96-118(42-46-130(124)194)94-120(44-52-142(205)206)178-154(214)126-104-244-158(182-126)132(242-116(16)192)98-128(106(5)6)188(26)160(218)144(108(8)30-2)184-162(220)164(19,20)186(23)24/h41-42,45-50,95-96,103-114,119-122,127-128,131-132,143-146,169-170,193-194H,29-40,43-44,51-94,97-102H2,1-28H3,(H,165,197)(H,166,198)(H,167,215)(H,168,216)(H,171,207)(H,172,208)(H,173,209)(H,174,210)(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,195)(H,180,196)(H,183,219)(H,184,220)(H,203,204)(H,205,206)/t107-,108-,109-,110-,111-,112-,113-,114-,119+,120+,121-,122-,127+,128+,131+,132+,143-,144-,145-,146-/m0/s1.
What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid?
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid has a molecular weight of 3500.21 g/mol, XLogP of 3.19, 139 rotatable bonds, 22 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxybutyl]-2-hydroxyanilino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propyl]amino]-4-hydroxyphenyl]pentanoic acid is sourced from PubChem (CID 172551424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).