1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate

C171H260N42O58S7 — CID 91469098

IUPAC1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate
SMILESCCNC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)CCO)C(=O)NC(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN3C(=O)CC(SNC(=O)COc4ccc(COC(=O)CC(C)CC(=O)OCc5ccc(OCC(=O)NCCSC6CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCNC(=O)CCO)C(N)=O)C7=O)NC(C)=O)C(=O)NC(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCN)C(N)=O)C7=O)C(N)=O)C6=O)cc5)cc4)C3=O)C(=O)NC(CSC3CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCO)NC(=O)CCO)C(N)=O)C3=O)C(N)=O)C2=O)C(N)=O)C1=O)NC(C)=O
InChIInChI=1S/C171H260N42O58S7/c1-6-181-158(252)118(194-99(4)219)95-276-124-83-145(239)210(169(124)263)64-43-131(225)189-59-73-267-75-74-266-72-50-138(232)197-110(28-12-20-58-188-136(230)48-70-216)160(254)199-108(151(176)245)26-10-18-54-183-129(223)41-63-209-146(240)84-125(170(209)264)277-96-119(195-100(5)220)164(258)201-112(162(256)205-117(155(180)249)94-275-123-82-142(236)208(166(123)260)62-40-128(222)182-53-17-9-25-107(150(175)244)198-159(253)109(196-137(231)49-71-217)27-11-19-57-187-135(229)47-69-215)30-14-22-56-185-130(224)42-65-213-147(241)85-126(171(213)265)278-206-140(234)91-269-104-37-33-102(34-38-104)89-271-149(243)78-97(2)77-148(242)270-88-101-31-35-103(36-32-101)268-90-139(233)190-60-76-272-120-79-141(235)207(165(120)259)61-39-127(221)184-55-21-13-29-111(161(255)202-113(152(177)246)86-191-132(226)44-66-211-143(237)80-121(167(211)261)273-92-115(153(178)247)203-156(250)105(173)23-7-15-51-172)200-163(257)114(193-98(3)218)87-192-133(227)45-67-212-144(238)81-122(168(212)262)274-93-116(154(179)248)204-157(251)106(174)24-8-16-52-186-134(228)46-68-214/h31-38,97,105-126,214-217H,6-30,39-96,172-174H2,1-5H3,(H2,175,244)(H2,176,245)(H2,177,246)(H2,178,247)(H2,179,248)(H2,180,249)(H,181,252)(H,182,222)(H,183,223)(H,184,221)(H,185,224)(H,186,228)(H,187,229)(H,188,230)(H,189,225)(H,190,233)(H,191,226)(H,192,227)(H,193,218)(H,194,219)(H,195,220)(H,196,231)(H,197,232)(H,198,253)(H,199,254)(H,200,257)(H,201,258)(H,202,255)(H,203,250)(H,204,251)(H,205,256)(H,206,234)
InChIKeyWFCOOPCNLAXMFC-UHFFFAOYSA-N
MW4056.67 g/mol
LogP-15.95
Rot. Bonds145

About 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate

1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate (PubChem CID 91469098) has the molecular formula C171H260N42O58S7 and a molecular weight of 4056.67 g/mol. Its IUPAC name is 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate
PubChem CID91469098
Molecular FormulaC171H260N42O58S7
Molecular Weight4056.67 g/mol
Exact Mass4053.67
IUPAC Name1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate
SMILESCCNC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)CCO)C(=O)NC(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN3C(=O)CC(SNC(=O)COc4ccc(COC(=O)CC(C)CC(=O)OCc5ccc(OCC(=O)NCCSC6CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCNC(=O)CCO)C(N)=O)C7=O)NC(C)=O)C(=O)NC(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCN)C(N)=O)C7=O)C(N)=O)C6=O)cc5)cc4)C3=O)C(=O)NC(CSC3CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCO)NC(=O)CCO)C(N)=O)C3=O)C(N)=O)C2=O)C(N)=O)C1=O)NC(C)=O
InChIInChI=1S/C171H260N42O58S7/c1-6-181-158(252)118(194-99(4)219)95-276-124-83-145(239)210(169(124)263)64-43-131(225)189-59-73-267-75-74-266-72-50-138(232)197-110(28-12-20-58-188-136(230)48-70-216)160(254)199-108(151(176)245)26-10-18-54-183-129(223)41-63-209-146(240)84-125(170(209)264)277-96-119(195-100(5)220)164(258)201-112(162(256)205-117(155(180)249)94-275-123-82-142(236)208(166(123)260)62-40-128(222)182-53-17-9-25-107(150(175)244)198-159(253)109(196-137(231)49-71-217)27-11-19-57-187-135(229)47-69-215)30-14-22-56-185-130(224)42-65-213-147(241)85-126(171(213)265)278-206-140(234)91-269-104-37-33-102(34-38-104)89-271-149(243)78-97(2)77-148(242)270-88-101-31-35-103(36-32-101)268-90-139(233)190-60-76-272-120-79-141(235)207(165(120)259)61-39-127(221)184-55-21-13-29-111(161(255)202-113(152(177)246)86-191-132(226)44-66-211-143(237)80-121(167(211)261)273-92-115(153(178)247)203-156(250)105(173)23-7-15-51-172)200-163(257)114(193-98(3)218)87-192-133(227)45-67-212-144(238)81-122(168(212)262)274-93-116(154(179)248)204-157(251)106(174)24-8-16-52-186-134(228)46-68-214/h31-38,97,105-126,214-217H,6-30,39-96,172-174H2,1-5H3,(H2,175,244)(H2,176,245)(H2,177,246)(H2,178,247)(H2,179,248)(H2,180,249)(H,181,252)(H,182,222)(H,183,223)(H,184,221)(H,185,224)(H,186,228)(H,187,229)(H,188,230)(H,189,225)(H,190,233)(H,191,226)(H,192,227)(H,193,218)(H,194,219)(H,195,220)(H,196,231)(H,197,232)(H,198,253)(H,199,254)(H,200,257)(H,201,258)(H,202,255)(H,203,250)(H,204,251)(H,205,256)(H,206,234)
InChIKeyWFCOOPCNLAXMFC-UHFFFAOYSA-N
XLogP-15.95
TPSA1525.30 Ų
H-Bond Donors39
H-Bond Acceptors68
Rotatable Bonds145
Heavy Atoms278
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004056.67
LogP ≤ 5-15.95
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

Analyze 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate?
The IUPAC name of 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate (CID 91469098) is 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate.
What is the SMILES notation for 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate?
The canonical SMILES for 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate is CCNC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)CCO)C(=O)NC(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NC(CCCCNC(=O)CCN3C(=O)CC(SNC(=O)COc4ccc(COC(=O)CC(C)CC(=O)OCc5ccc(OCC(=O)NCCSC6CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCNC(=O)CCO)C(N)=O)C7=O)NC(C)=O)C(=O)NC(CNC(=O)CCN7C(=O)CC(SCC(NC(=O)C(N)CCCCN)C(N)=O)C7=O)C(N)=O)C6=O)cc5)cc4)C3=O)C(=O)NC(CSC3CC(=O)N(CCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCO)NC(=O)CCO)C(N)=O)C3=O)C(N)=O)C2=O)C(N)=O)C1=O)NC(C)=O.
What is the InChIKey of 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate?
The InChIKey is WFCOOPCNLAXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C171H260N42O58S7/c1-6-181-158(252)118(194-99(4)219)95-276-124-83-145(239)210(169(124)263)64-43-131(225)189-59-73-267-75-74-266-72-50-138(232)197-110(28-12-20-58-188-136(230)48-70-216)160(254)199-108(151(176)245)26-10-18-54-183-129(223)41-63-209-146(240)84-125(170(209)264)277-96-119(195-100(5)220)164(258)201-112(162(256)205-117(155(180)249)94-275-123-82-142(236)208(166(123)260)62-40-128(222)182-53-17-9-25-107(150(175)244)198-159(253)109(196-137(231)49-71-217)27-11-19-57-187-135(229)47-69-215)30-14-22-56-185-130(224)42-65-213-147(241)85-126(171(213)265)278-206-140(234)91-269-104-37-33-102(34-38-104)89-271-149(243)78-97(2)77-148(242)270-88-101-31-35-103(36-32-101)268-90-139(233)190-60-76-272-120-79-141(235)207(165(120)259)61-39-127(221)184-55-21-13-29-111(161(255)202-113(152(177)246)86-191-132(226)44-66-211-143(237)80-121(167(211)261)273-92-115(153(178)247)203-156(250)105(173)23-7-15-51-172)200-163(257)114(193-98(3)218)87-192-133(227)45-67-212-144(238)81-122(168(212)262)274-93-116(154(179)248)204-157(251)106(174)24-8-16-52-186-134(228)46-68-214/h31-38,97,105-126,214-217H,6-30,39-96,172-174H2,1-5H3,(H2,175,244)(H2,176,245)(H2,177,246)(H2,178,247)(H2,179,248)(H2,180,249)(H,181,252)(H,182,222)(H,183,223)(H,184,221)(H,185,224)(H,186,228)(H,187,229)(H,188,230)(H,189,225)(H,190,233)(H,191,226)(H,192,227)(H,193,218)(H,194,219)(H,195,220)(H,196,231)(H,197,232)(H,198,253)(H,199,254)(H,200,257)(H,201,258)(H,202,255)(H,203,250)(H,204,251)(H,205,256)(H,206,234).
What are the key properties of 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate?
1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate has a molecular weight of 4056.67 g/mol, XLogP of -15.95, 145 rotatable bonds, 39 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[2-[[1-[3-[[5-[[2-acetamido-3-[1-[3-[[5-[[2-[3-[2-[2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-6-(3-hydroxypropanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-[[1-amino-3-[1-[3-[[6-amino-5-[2,6-bis(3-hydroxypropanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylamino]-2-oxoethoxy]phenyl]methyl] 5-O-[[4-[2-[2-[1-[3-[[5-[[2-acetamido-3-[3-[3-[3-amino-2-[[2-amino-6-(3-hydroxypropanoylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]propanoyl]amino]-6-[[1-amino-3-[3-[3-[3-amino-2-(2,6-diaminohexanoylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-2-oxoethoxy]phenyl]methyl] 3-methylpentanedioate is sourced from PubChem (CID 91469098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).