4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne

C258H432N28O67 — CID 165010837

IUPAC4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne
SMILESC.C#CC#CC.CCC(=O)CCC(=O)OCC(C)(CC)CCC(=O)NCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)c1.CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCCCCNC(=O)CCCCCCCCCCC(=O)CCCCCNC(=O)CCC(C)(CC)COC(=O)CCC(=O)O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C
InChIInChI=1S/C127H214N14O33.C125H210N14O34.C5H4.CH4/c1-20-96(149)61-62-111(157)167-81-127(19,25-6)64-63-108(154)131-65-43-32-35-53-97(150)52-34-30-28-26-27-29-31-36-56-105(151)128-66-44-33-47-73-162-98-79-94(119(158)132-69-71-134-121(160)99(140-109(155)59-41-50-76-163-123-112(136-87(12)142)83(8)82(7)101(21-2)171-123)54-37-45-67-129-106(152)57-39-48-74-164-124-113(137-88(13)143)84(9)116(168-91(16)146)102(22-3)172-124)78-95(80-98)120(159)133-70-72-135-122(161)100(141-110(156)60-42-51-77-166-126-115(139-90(15)145)86(11)118(170-93(18)148)104(24-5)174-126)55-38-46-68-130-107(153)58-40-49-75-165-125-114(138-89(14)144)85(10)117(169-92(17)147)103(23-4)173-125;1-19-98-80(6)81(7)110(134-85(11)140)121(170-98)162-74-48-39-57-106(152)138-96(52-35-43-65-127-103(149)55-37-46-72-163-122-111(135-86(12)141)82(8)114(167-89(15)144)99(20-2)171-122)119(159)132-69-67-130-117(157)92-76-93(78-95(77-92)161-71-45-31-42-64-126-102(148)54-34-29-27-25-24-26-28-32-50-94(147)51-33-30-41-63-129-105(151)61-62-125(18,23-5)79-166-109(156)60-59-108(154)155)118(158)131-68-70-133-120(160)97(139-107(153)58-40-49-75-165-124-113(137-88(14)143)84(10)116(169-91(17)146)101(22-4)173-124)53-36-44-66-128-104(150)56-38-47-73-164-123-112(136-87(13)142)83(9)115(168-90(16)145)100(21-3)172-123;1-3-5-4-2;/h78-80,82-86,99-104,112-118,123-126H,20-77,81H2,1-19H3,(H,128,151)(H,129,152)(H,130,153)(H,131,154)(H,132,158)(H,133,159)(H,134,160)(H,135,161)(H,136,142)(H,137,143)(H,138,144)(H,139,145)(H,140,155)(H,141,156);76-78,80-84,96-101,110-116,121-124H,19-75,79H2,1-18H3,(H,126,148)(H,127,149)(H,128,150)(H,129,151)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,140)(H,135,141)(H,136,142)(H,137,143)(H,138,152)(H,139,153)(H,154,155);1H,2H3;1H4/t82?,83?,84?,85?,86?,99-,100-,101?,102?,103?,104?,112?,113?,114?,115?,116?,117?,118?,123?,124?,125?,126?,127?;80?,81?,82?,83?,84?,96-,97-,98?,99?,100?,101?,110?,111?,112?,113?,114?,115?,116?,121?,122?,123?,124?,125?;;/m00../s1
InChIKeyJRGRDRXLJCTCIR-MLJZCEIMSA-N
MW4998.42 g/mol
LogP25.41
Rot. Bonds181

About 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne

4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne (PubChem CID 165010837) has the molecular formula C258H432N28O67 and a molecular weight of 4998.42 g/mol. Its IUPAC name is 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne.

Molecular Properties

Compound Name4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne
PubChem CID165010837
Molecular FormulaC258H432N28O67
Molecular Weight4998.42 g/mol
Exact Mass4995.13
IUPAC Name4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne
SMILESC.C#CC#CC.CCC(=O)CCC(=O)OCC(C)(CC)CCC(=O)NCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)c1.CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCCCCNC(=O)CCCCCCCCCCC(=O)CCCCCNC(=O)CCC(C)(CC)COC(=O)CCC(=O)O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C
InChIInChI=1S/C127H214N14O33.C125H210N14O34.C5H4.CH4/c1-20-96(149)61-62-111(157)167-81-127(19,25-6)64-63-108(154)131-65-43-32-35-53-97(150)52-34-30-28-26-27-29-31-36-56-105(151)128-66-44-33-47-73-162-98-79-94(119(158)132-69-71-134-121(160)99(140-109(155)59-41-50-76-163-123-112(136-87(12)142)83(8)82(7)101(21-2)171-123)54-37-45-67-129-106(152)57-39-48-74-164-124-113(137-88(13)143)84(9)116(168-91(16)146)102(22-3)172-124)78-95(80-98)120(159)133-70-72-135-122(161)100(141-110(156)60-42-51-77-166-126-115(139-90(15)145)86(11)118(170-93(18)148)104(24-5)174-126)55-38-46-68-130-107(153)58-40-49-75-165-125-114(138-89(14)144)85(10)117(169-92(17)147)103(23-4)173-125;1-19-98-80(6)81(7)110(134-85(11)140)121(170-98)162-74-48-39-57-106(152)138-96(52-35-43-65-127-103(149)55-37-46-72-163-122-111(135-86(12)141)82(8)114(167-89(15)144)99(20-2)171-122)119(159)132-69-67-130-117(157)92-76-93(78-95(77-92)161-71-45-31-42-64-126-102(148)54-34-29-27-25-24-26-28-32-50-94(147)51-33-30-41-63-129-105(151)61-62-125(18,23-5)79-166-109(156)60-59-108(154)155)118(158)131-68-70-133-120(160)97(139-107(153)58-40-49-75-165-124-113(137-88(14)143)84(10)116(169-91(17)146)101(22-4)173-124)53-36-44-66-128-104(150)56-38-47-73-164-123-112(136-87(13)142)83(9)115(168-90(16)145)100(21-3)172-123;1-3-5-4-2;/h78-80,82-86,99-104,112-118,123-126H,20-77,81H2,1-19H3,(H,128,151)(H,129,152)(H,130,153)(H,131,154)(H,132,158)(H,133,159)(H,134,160)(H,135,161)(H,136,142)(H,137,143)(H,138,144)(H,139,145)(H,140,155)(H,141,156);76-78,80-84,96-101,110-116,121-124H,19-75,79H2,1-18H3,(H,126,148)(H,127,149)(H,128,150)(H,129,151)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,140)(H,135,141)(H,136,142)(H,137,143)(H,138,152)(H,139,153)(H,154,155);1H,2H3;1H4/t82?,83?,84?,85?,86?,99-,100-,101?,102?,103?,104?,112?,113?,114?,115?,116?,117?,118?,123?,124?,125?,126?,127?;80?,81?,82?,83?,84?,96-,97-,98?,99?,100?,101?,110?,111?,112?,113?,114?,115?,116?,121?,122?,123?,124?,125?;;/m00../s1
InChIKeyJRGRDRXLJCTCIR-MLJZCEIMSA-N
XLogP25.41
TPSA1279.85 Ų
H-Bond Donors29
H-Bond Acceptors66
Rotatable Bonds181
Heavy Atoms353
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004998.42
LogP ≤ 525.41
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1066

Analyze 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-2-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid
CID 160775458
[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate
CID 165049746
4-[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid
CID 161349995
[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate
CID 159547430
[5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 158882697
[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
CID 149442778
[(2R,3R)-3-[[12-[2-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl] 4-(methylamino)-4-oxobutanoate;[(2R,3R)-2-[[12-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]-3-hydroxybutyl] methyl phosphate
CID 162130525
[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 167032808
3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
CID 140965725
[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
CID 140965771
[5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate
CID 167032890
[(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
CID 160616630

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne?
The IUPAC name of 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne (CID 165010837) is 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne.
What is the SMILES notation for 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne?
The canonical SMILES for 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne is C.C#CC#CC.CCC(=O)CCC(=O)OCC(C)(CC)CCC(=O)NCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)c1.CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCCCCNC(=O)CCCCCCCCCCC(=O)CCCCCNC(=O)CCC(C)(CC)COC(=O)CCC(=O)O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.
What is the InChIKey of 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne?
The InChIKey is JRGRDRXLJCTCIR-MLJZCEIMSA-N. The full InChI is InChI=1S/C127H214N14O33.C125H210N14O34.C5H4.CH4/c1-20-96(149)61-62-111(157)167-81-127(19,25-6)64-63-108(154)131-65-43-32-35-53-97(150)52-34-30-28-26-27-29-31-36-56-105(151)128-66-44-33-47-73-162-98-79-94(119(158)132-69-71-134-121(160)99(140-109(155)59-41-50-76-163-123-112(136-87(12)142)83(8)82(7)101(21-2)171-123)54-37-45-67-129-106(152)57-39-48-74-164-124-113(137-88(13)143)84(9)116(168-91(16)146)102(22-3)172-124)78-95(80-98)120(159)133-70-72-135-122(161)100(141-110(156)60-42-51-77-166-126-115(139-90(15)145)86(11)118(170-93(18)148)104(24-5)174-126)55-38-46-68-130-107(153)58-40-49-75-165-125-114(138-89(14)144)85(10)117(169-92(17)147)103(23-4)173-125;1-19-98-80(6)81(7)110(134-85(11)140)121(170-98)162-74-48-39-57-106(152)138-96(52-35-43-65-127-103(149)55-37-46-72-163-122-111(135-86(12)141)82(8)114(167-89(15)144)99(20-2)171-122)119(159)132-69-67-130-117(157)92-76-93(78-95(77-92)161-71-45-31-42-64-126-102(148)54-34-29-27-25-24-26-28-32-50-94(147)51-33-30-41-63-129-105(151)61-62-125(18,23-5)79-166-109(156)60-59-108(154)155)118(158)131-68-70-133-120(160)97(139-107(153)58-40-49-75-165-124-113(137-88(14)143)84(10)116(169-91(17)146)101(22-4)173-124)53-36-44-66-128-104(150)56-38-47-73-164-123-112(136-87(13)142)83(9)115(168-90(16)145)100(21-3)172-123;1-3-5-4-2;/h78-80,82-86,99-104,112-118,123-126H,20-77,81H2,1-19H3,(H,128,151)(H,129,152)(H,130,153)(H,131,154)(H,132,158)(H,133,159)(H,134,160)(H,135,161)(H,136,142)(H,137,143)(H,138,144)(H,139,145)(H,140,155)(H,141,156);76-78,80-84,96-101,110-116,121-124H,19-75,79H2,1-18H3,(H,126,148)(H,127,149)(H,128,150)(H,129,151)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,140)(H,135,141)(H,136,142)(H,137,143)(H,138,152)(H,139,153)(H,154,155);1H,2H3;1H4/t82?,83?,84?,85?,86?,99-,100-,101?,102?,103?,104?,112?,113?,114?,115?,116?,117?,118?,123?,124?,125?,126?,127?;80?,81?,82?,83?,84?,96-,97-,98?,99?,100?,101?,110?,111?,112?,113?,114?,115?,116?,121?,122?,123?,124?,125?;;/m00../s1.
What are the key properties of 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne?
4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne has a molecular weight of 4998.42 g/mol, XLogP of 25.41, 181 rotatable bonds, 29 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentoxy]-4-oxobutanoic acid;[5-[[17-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecyl]amino]-2-ethyl-2-methyl-5-oxopentyl] 4-oxohexanoate;methane;penta-1,3-diyne is sourced from PubChem (CID 165010837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).