[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium

C163H246ClF3N17O49+ — CID 170354326

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium
SMILESCc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC(OC(=O)C(F)(F)F)[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N(C)CCN(CCN(C)C(=O)CCOCCOCCC(=O)O)C(=O)CCOCCNC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
InChIInChI=1S/C163H245ClF3N17O49/c1-122(2)153(175-146(186)39-52-202-62-66-208-67-63-204-54-41-148(188)177(9)49-51-181(50-48-176(8)147(187)40-53-203-60-61-205-56-43-151(190)191)149(189)42-55-201-59-47-172-161(200)231-121-142-137-26-19-17-24-135(137)136-25-18-20-27-138(136)142)155(194)174-143(28-21-45-170-159(169)198)154(193)173-130-31-29-127(120-184(13,14)150(232-158(197)163(165,166)167)38-34-132-113-125-22-15-16-23-126(125)119-182(132)156(195)139-37-30-129(164)114-141(139)145-116-140(123(3)180(145)12)157(196)183(131-32-35-134(185)36-33-131)144-115-133(117-168)179(11)124(144)4)128(112-130)118-178(10)160(199)171-46-58-207-65-69-210-71-73-212-75-77-214-79-81-216-83-85-218-87-89-220-91-93-222-95-97-224-99-101-226-103-105-228-107-109-230-111-110-229-108-106-227-104-102-225-100-98-223-96-94-221-92-90-219-88-86-217-84-82-215-80-78-213-76-74-211-72-70-209-68-64-206-57-44-152(192)233-162(5,6)7/h15-20,22-27,29-33,35-37,112,114-116,122,132,142-143,150,153H,21,28,34,38-111,113,118-121H2,1-14H3,(H9-,169,170,171,172,173,174,175,185,186,190,191,193,194,198,199,200)/p+1/t132-,143+,150?,153+/m1/s1
InChIKeyFQEHPDSKVFAUAC-MKTHPYNESA-O
MW3320.28 g/mol
LogP12.62
Rot. Bonds134

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium (PubChem CID 170354326) has the molecular formula C163H246ClF3N17O49+ and a molecular weight of 3320.28 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium
PubChem CID170354326
Molecular FormulaC163H246ClF3N17O49+
Molecular Weight3320.28 g/mol
Exact Mass3317.69
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium
SMILESCc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC(OC(=O)C(F)(F)F)[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N(C)CCN(CCN(C)C(=O)CCOCCOCCC(=O)O)C(=O)CCOCCNC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
InChIInChI=1S/C163H245ClF3N17O49/c1-122(2)153(175-146(186)39-52-202-62-66-208-67-63-204-54-41-148(188)177(9)49-51-181(50-48-176(8)147(187)40-53-203-60-61-205-56-43-151(190)191)149(189)42-55-201-59-47-172-161(200)231-121-142-137-26-19-17-24-135(137)136-25-18-20-27-138(136)142)155(194)174-143(28-21-45-170-159(169)198)154(193)173-130-31-29-127(120-184(13,14)150(232-158(197)163(165,166)167)38-34-132-113-125-22-15-16-23-126(125)119-182(132)156(195)139-37-30-129(164)114-141(139)145-116-140(123(3)180(145)12)157(196)183(131-32-35-134(185)36-33-131)144-115-133(117-168)179(11)124(144)4)128(112-130)118-178(10)160(199)171-46-58-207-65-69-210-71-73-212-75-77-214-79-81-216-83-85-218-87-89-220-91-93-222-95-97-224-99-101-226-103-105-228-107-109-230-111-110-229-108-106-227-104-102-225-100-98-223-96-94-221-92-90-219-88-86-217-84-82-215-80-78-213-76-74-211-72-70-209-68-64-206-57-44-152(192)233-162(5,6)7/h15-20,22-27,29-33,35-37,112,114-116,122,132,142-143,150,153H,21,28,34,38-111,113,118-121H2,1-14H3,(H9-,169,170,171,172,173,174,175,185,186,190,191,193,194,198,199,200)/p+1/t132-,143+,150?,153+/m1/s1
InChIKeyFQEHPDSKVFAUAC-MKTHPYNESA-O
XLogP12.62
TPSA735.32 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds134
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003320.28
LogP ≤ 512.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[[(2S)-2-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium
CID 170353840
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 170354223
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
CID 170353868
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
CID 170353843
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(prop-2-ynoxymethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 170596898
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]-4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
CID 176886767
prop-2-enyl 3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;2,2,2-trifluoroacetate
CID 170354205
[4-[[(2R)-2-[[(2R)-2-[(2-azidoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 170597041
[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]-4-[[4-[2-[4-[4-[(1S)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)
CID 176886746
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]-4-[[4-[2-[4-[4-[(1S)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium;bis(2,2,2-trifluoroacetate)
CID 176886734
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[3-[2-[3-[2-[2-[3-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]-4-[[4-[2-[4-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetate)
CID 176886775
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium (CID 170354326) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium is Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCC(OC(=O)C(F)(F)F)[N+](C)(C)Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N(C)CCN(CCN(C)C(=O)CCOCCOCCC(=O)O)C(=O)CCOCCNC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium?
The InChIKey is FQEHPDSKVFAUAC-MKTHPYNESA-O. The full InChI is InChI=1S/C163H245ClF3N17O49/c1-122(2)153(175-146(186)39-52-202-62-66-208-67-63-204-54-41-148(188)177(9)49-51-181(50-48-176(8)147(187)40-53-203-60-61-205-56-43-151(190)191)149(189)42-55-201-59-47-172-161(200)231-121-142-137-26-19-17-24-135(137)136-25-18-20-27-138(136)142)155(194)174-143(28-21-45-170-159(169)198)154(193)173-130-31-29-127(120-184(13,14)150(232-158(197)163(165,166)167)38-34-132-113-125-22-15-16-23-126(125)119-182(132)156(195)139-37-30-129(164)114-141(139)145-116-140(123(3)180(145)12)157(196)183(131-32-35-134(185)36-33-131)144-115-133(117-168)179(11)124(144)4)128(112-130)118-178(10)160(199)171-46-58-207-65-69-210-71-73-212-75-77-214-79-81-216-83-85-218-87-89-220-91-93-222-95-97-224-99-101-226-103-105-228-107-109-230-111-110-229-108-106-227-104-102-225-100-98-223-96-94-221-92-90-219-88-86-217-84-82-215-80-78-213-76-74-211-72-70-209-68-64-206-57-44-152(192)233-162(5,6)7/h15-20,22-27,29-33,35-37,112,114-116,122,132,142-143,150,153H,21,28,34,38-111,113,118-121H2,1-14H3,(H9-,169,170,171,172,173,174,175,185,186,190,191,193,194,198,199,200)/p+1/t132-,143+,150?,153+/m1/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium has a molecular weight of 3320.28 g/mol, XLogP of 12.62, 134 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-[2-[2-[3-[2-(2-carboxyethoxy)ethoxy]propanoyl-methylamino]ethyl-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3R)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium is sourced from PubChem (CID 170354326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).