(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid

C188H316N36O53 — CID 157452573

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N1CCN(C)CC1)[C@@H](C)CC)C(=O)O)C(=O)O.C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(C)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C)[C@@H](C)O)C(C)C
InChIInChI=1S/C97H185N7O34.C75H106N24O16.C16H25N5O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-90(106)99-87(96(111)112)28-30-91(107)100-88(97(113)114)29-31-92(108)102-93(85(3)7-2)94(109)101-86(95(110)104-36-34-103(4)35-37-104)26-24-25-33-98-89(105)32-38-116-41-42-118-45-46-120-49-50-122-53-54-124-57-58-126-61-62-128-65-66-130-69-70-132-73-74-134-77-78-136-81-82-138-84-83-137-80-79-135-76-75-133-72-71-131-68-67-129-64-63-127-60-59-125-56-55-123-52-51-121-48-47-119-44-43-117-40-39-115-5;1-38(2)27-53(91-66(108)54(29-42-18-20-45(101)21-19-42)92-67(109)56(31-44-34-82-36-86-44)94-63(105)50(15-11-25-83-74(78)79)88-60(104)35-99-37-87-49-22-17-40(5)28-47(49)72(99)114)65(107)95-57(32-59(77)103)68(110)93-55(30-43-33-85-48-14-10-9-13-46(43)48)69(111)96-61(39(3)4)70(112)97-62(41(6)100)71(113)89-51(16-12-26-84-75(80)81)64(106)90-52(23-24-58(76)102)73(115)98(7)8;1-10(3-2-8-20-16(18)19)15(24)21-13(14(17)23)9-11-4-6-12(22)7-5-11/h85-88,93H,6-84H2,1-5H3,(H,98,105)(H,99,106)(H,100,107)(H,101,109)(H,102,108)(H,111,112)(H,113,114);9-10,13-14,17-22,28,33-34,36-39,41,50-57,61-62,85,100-101H,11-12,15-16,23-27,29-32,35H2,1-8H3,(H2,76,102)(H2,77,103)(H,82,86)(H,88,104)(H,89,113)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,94,105)(H,95,107)(H,96,111)(H,97,112)(H4,78,79,83)(H4,80,81,84);4-7,10,13,22H,2-3,8-9H2,1H3,(H2,17,23)(H,21,24)(H4,18,19,20)/t85-,86-,87-,88-,93-;41-,50+,51+,52+,53+,54+,55+,56+,57+,61+,62+;10-,13-/m010/s1
InChIKeyBSYXIIMREJWYFQ-NMZLSPLXSA-N
MW3928.79 g/mol
LogP1.85
Rot. Bonds165

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid (PubChem CID 157452573) has the molecular formula C188H316N36O53 and a molecular weight of 3928.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid
PubChem CID157452573
Molecular FormulaC188H316N36O53
Molecular Weight3928.79 g/mol
Exact Mass3926.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N1CCN(C)CC1)[C@@H](C)CC)C(=O)O)C(=O)O.C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(C)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C)[C@@H](C)O)C(C)C
InChIInChI=1S/C97H185N7O34.C75H106N24O16.C16H25N5O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-90(106)99-87(96(111)112)28-30-91(107)100-88(97(113)114)29-31-92(108)102-93(85(3)7-2)94(109)101-86(95(110)104-36-34-103(4)35-37-104)26-24-25-33-98-89(105)32-38-116-41-42-118-45-46-120-49-50-122-53-54-124-57-58-126-61-62-128-65-66-130-69-70-132-73-74-134-77-78-136-81-82-138-84-83-137-80-79-135-76-75-133-72-71-131-68-67-129-64-63-127-60-59-125-56-55-123-52-51-121-48-47-119-44-43-117-40-39-115-5;1-38(2)27-53(91-66(108)54(29-42-18-20-45(101)21-19-42)92-67(109)56(31-44-34-82-36-86-44)94-63(105)50(15-11-25-83-74(78)79)88-60(104)35-99-37-87-49-22-17-40(5)28-47(49)72(99)114)65(107)95-57(32-59(77)103)68(110)93-55(30-43-33-85-48-14-10-9-13-46(43)48)69(111)96-61(39(3)4)70(112)97-62(41(6)100)71(113)89-51(16-12-26-84-75(80)81)64(106)90-52(23-24-58(76)102)73(115)98(7)8;1-10(3-2-8-20-16(18)19)15(24)21-13(14(17)23)9-11-4-6-12(22)7-5-11/h85-88,93H,6-84H2,1-5H3,(H,98,105)(H,99,106)(H,100,107)(H,101,109)(H,102,108)(H,111,112)(H,113,114);9-10,13-14,17-22,28,33-34,36-39,41,50-57,61-62,85,100-101H,11-12,15-16,23-27,29-32,35H2,1-8H3,(H2,76,102)(H2,77,103)(H,82,86)(H,88,104)(H,89,113)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,94,105)(H,95,107)(H,96,111)(H,97,112)(H4,78,79,83)(H4,80,81,84);4-7,10,13,22H,2-3,8-9H2,1H3,(H2,17,23)(H,21,24)(H4,18,19,20)/t85-,86-,87-,88-,93-;41-,50+,51+,52+,53+,54+,55+,56+,57+,61+,62+;10-,13-/m010/s1
InChIKeyBSYXIIMREJWYFQ-NMZLSPLXSA-N
XLogP1.85
TPSA1263.10 Ų
H-Bond Donors34
H-Bond Acceptors58
Rotatable Bonds165
Heavy Atoms277
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003928.79
LogP ≤ 51.85
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1058

Analyze (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-(dodecanoylamino)hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide;(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
CID 159767486
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 159819599
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide;(4S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid
CID 161493664
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide;(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-(16-bromohexadecanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 159332121
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-(hexadecanoylamino)ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 161180297
N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-methylpentanediamide;(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide;methane;N-[6-[[6-[[(2S,3S)-1-[[(3S)-7-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]hexadecanamide
CID 159711310
(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
CID 59404564
(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-4-amino-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(icosanoylamino)butanoyl]amino]-5-oxopentanoic acid
CID 58342361
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide
CID 59404558
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 91053782
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
CID 91442882
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 122189734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid (CID 157452573) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N1CCN(C)CC1)[C@@H](C)CC)C(=O)O)C(=O)O.C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(C)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C)[C@@H](C)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid?
The InChIKey is BSYXIIMREJWYFQ-NMZLSPLXSA-N. The full InChI is InChI=1S/C97H185N7O34.C75H106N24O16.C16H25N5O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-90(106)99-87(96(111)112)28-30-91(107)100-88(97(113)114)29-31-92(108)102-93(85(3)7-2)94(109)101-86(95(110)104-36-34-103(4)35-37-104)26-24-25-33-98-89(105)32-38-116-41-42-118-45-46-120-49-50-122-53-54-124-57-58-126-61-62-128-65-66-130-69-70-132-73-74-134-77-78-136-81-82-138-84-83-137-80-79-135-76-75-133-72-71-131-68-67-129-64-63-127-60-59-125-56-55-123-52-51-121-48-47-119-44-43-117-40-39-115-5;1-38(2)27-53(91-66(108)54(29-42-18-20-45(101)21-19-42)92-67(109)56(31-44-34-82-36-86-44)94-63(105)50(15-11-25-83-74(78)79)88-60(104)35-99-37-87-49-22-17-40(5)28-47(49)72(99)114)65(107)95-57(32-59(77)103)68(110)93-55(30-43-33-85-48-14-10-9-13-46(43)48)69(111)96-61(39(3)4)70(112)97-62(41(6)100)71(113)89-51(16-12-26-84-75(80)81)64(106)90-52(23-24-58(76)102)73(115)98(7)8;1-10(3-2-8-20-16(18)19)15(24)21-13(14(17)23)9-11-4-6-12(22)7-5-11/h85-88,93H,6-84H2,1-5H3,(H,98,105)(H,99,106)(H,100,107)(H,101,109)(H,102,108)(H,111,112)(H,113,114);9-10,13-14,17-22,28,33-34,36-39,41,50-57,61-62,85,100-101H,11-12,15-16,23-27,29-32,35H2,1-8H3,(H2,76,102)(H2,77,103)(H,82,86)(H,88,104)(H,89,113)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,94,105)(H,95,107)(H,96,111)(H,97,112)(H4,78,79,83)(H4,80,81,84);4-7,10,13,22H,2-3,8-9H2,1H3,(H2,17,23)(H,21,24)(H4,18,19,20)/t85-,86-,87-,88-,93-;41-,50+,51+,52+,53+,54+,55+,56+,57+,61+,62+;10-,13-/m010/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid has a molecular weight of 3928.79 g/mol, XLogP of 1.85, 165 rotatable bonds, 34 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N,N-dimethylpentanediamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-methylpentanamide;(2S)-5-[[(1S)-1-carboxy-4-[[(2S,3S)-1-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-(icosanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 157452573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).