[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C82H105N13O17 — CID 167693236

IUPAC[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(C6=Nc7cc(N8CCN(C)CC8)ccc7C6)cc5[nH]4)cc3)cc2N)C1
InChIInChI=1S/C82H105N13O17/c1-52(2)75(90-73(97)24-34-105-37-39-107-41-42-108-40-38-106-35-25-84-72(96)23-26-93-74(98)44-54(4)79(93)101)78(100)85-55(5)77(99)86-60-17-11-56(12-18-60)51-112-82(103)94-31-36-111-81(94)69-43-53(3)50-95(69)80(102)63-48-70(104-7)71(49-64(63)83)110-33-10-8-9-32-109-62-20-14-57(15-21-62)76-88-65-22-16-59(46-68(65)89-76)66-45-58-13-19-61(47-67(58)87-66)92-29-27-91(6)28-30-92/h11-22,46-49,52,54-55,69,75,81H,3,8-10,23-45,50-51,83H2,1-2,4-7H3,(H,84,96)(H,85,100)(H,86,99)(H,88,89)(H,90,97)/t54?,55-,69-,75-,81?/m0/s1
InChIKeyNOFDMSNVADKPII-UBTBXBAOSA-N
MW1544.82 g/mol
LogP7.59
Rot. Bonds40

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 167693236) has the molecular formula C82H105N13O17 and a molecular weight of 1544.82 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID167693236
Molecular FormulaC82H105N13O17
Molecular Weight1544.82 g/mol
Exact Mass1543.78
IUPAC Name[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(C6=Nc7cc(N8CCN(C)CC8)ccc7C6)cc5[nH]4)cc3)cc2N)C1
InChIInChI=1S/C82H105N13O17/c1-52(2)75(90-73(97)24-34-105-37-39-107-41-42-108-40-38-106-35-25-84-72(96)23-26-93-74(98)44-54(4)79(93)101)78(100)85-55(5)77(99)86-60-17-11-56(12-18-60)51-112-82(103)94-31-36-111-81(94)69-43-53(3)50-95(69)80(102)63-48-70(104-7)71(49-64(63)83)110-33-10-8-9-32-109-62-20-14-57(15-21-62)76-88-65-22-16-59(46-68(65)89-76)66-45-58-13-19-61(47-67(58)87-66)92-29-27-91(6)28-30-92/h11-22,46-49,52,54-55,69,75,81H,3,8-10,23-45,50-51,83H2,1-2,4-7H3,(H,84,96)(H,85,100)(H,86,99)(H,88,89)(H,90,97)/t54?,55-,69-,75-,81?/m0/s1
InChIKeyNOFDMSNVADKPII-UBTBXBAOSA-N
XLogP7.59
TPSA351.01 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.82
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[1-[3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxypentanoic acid
CID 163426442
[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
CID 161364931
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 169050490
(2S)-5-[[(2S)-1-[[(2R)-1-[[1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[1-[3-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-[3-[(4-nitrophenyl)methoxycarbonyl]-1,3-oxazolidin-2-yl]pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 163426554
(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 153483717
(4R)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 155118442
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclononyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 129308696
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 121370923
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 135217704
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
CID 131977435
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclononyl-2,6-dioxopiperidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 155152354
[4-[[(2S)-2-[[(2S)-2-[3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 164837320

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 167693236) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(C)C3=O)C(C)C)cc2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(C6=Nc7cc(N8CCN(C)CC8)ccc7C6)cc5[nH]4)cc3)cc2N)C1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is NOFDMSNVADKPII-UBTBXBAOSA-N. The full InChI is InChI=1S/C82H105N13O17/c1-52(2)75(90-73(97)24-34-105-37-39-107-41-42-108-40-38-106-35-25-84-72(96)23-26-93-74(98)44-54(4)79(93)101)78(100)85-55(5)77(99)86-60-17-11-56(12-18-60)51-112-82(103)94-31-36-111-81(94)69-43-53(3)50-95(69)80(102)63-48-70(104-7)71(49-64(63)83)110-33-10-8-9-32-109-62-20-14-57(15-21-62)76-88-65-22-16-59(46-68(65)89-76)66-45-58-13-19-61(47-67(58)87-66)92-29-27-91(6)28-30-92/h11-22,46-49,52,54-55,69,75,81H,3,8-10,23-45,50-51,83H2,1-2,4-7H3,(H,84,96)(H,85,100)(H,86,99)(H,88,89)(H,90,97)/t54?,55-,69-,75-,81?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 1544.82 g/mol, XLogP of 7.59, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167693236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).