5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid

C106H181N17O38S — CID 134572492

IUPAC5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCC(NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C106H181N17O38S/c1-16-74(6)96(121(11)103(139)94(72(2)3)119-101(137)95(73(4)5)120(9)10)82(145-13)65-92(132)122-34-20-24-81(122)97(146-14)75(7)98(134)118-79(64-77-22-18-17-19-23-77)99(135)108-30-21-36-160-105(142)76(8)115-86(126)26-25-78(104(140)141)116-87(127)27-31-110-106(143)161-71-80(100(136)109-33-39-149-44-45-151-48-49-153-52-53-155-56-57-157-60-61-159-63-62-158-59-58-156-55-54-154-51-50-152-47-46-150-41-40-144-12)117-91(131)70-114-90(130)69-113-89(129)68-112-88(128)67-111-85(125)29-37-147-42-43-148-38-32-107-84(124)28-35-123-93(133)66-83(162-15)102(123)138/h17-19,22-23,72-76,78-83,94-97H,16,20-21,24-71H2,1-15H3,(H,107,124)(H,108,135)(H,109,136)(H,110,143)(H,111,125)(H,112,128)(H,113,129)(H,114,130)(H,115,126)(H,116,127)(H,117,131)(H,118,134)(H,119,137)(H,140,141)/t74-,75+,76?,78?,79-,80?,81-,82+,83?,94-,95-,96-,97+/m0/s1
InChIKeyYOQCPTUUIFNTGI-PCVCBXRUSA-N
MW2333.76 g/mol
LogP-3.30
Rot. Bonds96

About 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid

5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid (PubChem CID 134572492) has the molecular formula C106H181N17O38S and a molecular weight of 2333.76 g/mol. Its IUPAC name is 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid
PubChem CID134572492
Molecular FormulaC106H181N17O38S
Molecular Weight2333.76 g/mol
Exact Mass2332.25
IUPAC Name5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCC(NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C106H181N17O38S/c1-16-74(6)96(121(11)103(139)94(72(2)3)119-101(137)95(73(4)5)120(9)10)82(145-13)65-92(132)122-34-20-24-81(122)97(146-14)75(7)98(134)118-79(64-77-22-18-17-19-23-77)99(135)108-30-21-36-160-105(142)76(8)115-86(126)26-25-78(104(140)141)116-87(127)27-31-110-106(143)161-71-80(100(136)109-33-39-149-44-45-151-48-49-153-52-53-155-56-57-157-60-61-159-63-62-158-59-58-156-55-54-154-51-50-152-47-46-150-41-40-144-12)117-91(131)70-114-90(130)69-113-89(129)68-112-88(128)67-111-85(125)29-37-147-42-43-148-38-32-107-84(124)28-35-123-93(133)66-83(162-15)102(123)138/h17-19,22-23,72-76,78-83,94-97H,16,20-21,24-71H2,1-15H3,(H,107,124)(H,108,135)(H,109,136)(H,110,143)(H,111,125)(H,112,128)(H,113,129)(H,114,130)(H,115,126)(H,116,127)(H,117,131)(H,118,134)(H,119,137)(H,140,141)/t74-,75+,76?,78?,79-,80?,81-,82+,83?,94-,95-,96-,97+/m0/s1
InChIKeyYOQCPTUUIFNTGI-PCVCBXRUSA-N
XLogP-3.30
TPSA680.05 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds96
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002333.76
LogP ≤ 5-3.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167695580
CID 167695580
tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid
CID 158253738
2-amino-3-[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;methane
CID 160697452
4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167317032
(2S)-5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 167674638
4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 161135945
3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]pentoxy]carbonylamino]propanoylamino]propanoate
CID 167619461
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
CID 159618104
(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167598345
(2S)-2-[[(2S)-2-[[4-[[5-[2-[2-[[(1S,7R,8R)-8-bicyclo[5.1.0]oct-3-ynyl]methoxycarbonylamino]ethoxy]ethoxy]-3-oxopentan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-[[3-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]propanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 163978433
3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate
CID 164828709
(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167653228

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid (CID 134572492) is 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCC(NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid?
The InChIKey is YOQCPTUUIFNTGI-PCVCBXRUSA-N. The full InChI is InChI=1S/C106H181N17O38S/c1-16-74(6)96(121(11)103(139)94(72(2)3)119-101(137)95(73(4)5)120(9)10)82(145-13)65-92(132)122-34-20-24-81(122)97(146-14)75(7)98(134)118-79(64-77-22-18-17-19-23-77)99(135)108-30-21-36-160-105(142)76(8)115-86(126)26-25-78(104(140)141)116-87(127)27-31-110-106(143)161-71-80(100(136)109-33-39-149-44-45-151-48-49-153-52-53-155-56-57-157-60-61-159-63-62-158-59-58-156-55-54-154-51-50-152-47-46-150-41-40-144-12)117-91(131)70-114-90(130)69-113-89(129)68-112-88(128)67-111-85(125)29-37-147-42-43-148-38-32-107-84(124)28-35-123-93(133)66-83(162-15)102(123)138/h17-19,22-23,72-76,78-83,94-97H,16,20-21,24-71H2,1-15H3,(H,107,124)(H,108,135)(H,109,136)(H,110,143)(H,111,125)(H,112,128)(H,113,129)(H,114,130)(H,115,126)(H,116,127)(H,117,131)(H,118,134)(H,119,137)(H,140,141)/t74-,75+,76?,78?,79-,80?,81-,82+,83?,94-,95-,96-,97+/m0/s1.
What are the key properties of 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid?
5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 2333.76 g/mol, XLogP of -3.30, 96 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).