(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid

C119H172N31O48P3S — CID 155489103

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\O)C[C@H](/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)[C@@H]1CCCN1C(=O)C(CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)/C(O)=N/C/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/C(O)=N/[C@H](C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccc(O)cc1)/C(O)=N/[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C119H172N31O48P3S/c1-7-62(4)94(115(184)149-44-17-25-80(149)110(179)141-70(32-36-91(163)164)103(172)138-69(31-35-90(161)162)104(173)143-74(49-65-26-28-66(151)29-27-65)107(176)145-77(117(185)186)46-61(2)3)146-105(174)71(33-37-93(167)202-45-41-125-83(153)38-40-126-112(181)98(169)119(5,6)58-195-201(192,193)198-200(190,191)194-57-81-97(197-199(187,188)189)96(168)116(196-81)150-60-135-95-99(122)133-59-134-100(95)150)139-102(171)68(30-34-89(159)160)140-106(175)73(48-64-20-12-9-13-21-64)144-108(177)76(51-92(165)166)137-88(158)56-131-101(170)75(50-82(121)152)136-87(157)55-130-85(155)53-128-84(154)52-129-86(156)54-132-109(178)78-23-15-43-148(78)114(183)72(22-14-39-127-118(123)124)142-111(180)79-24-16-42-147(79)113(182)67(120)47-63-18-10-8-11-19-63/h8-13,18-21,26-29,59-62,67-81,94,96-98,116,151,168-169H,7,14-17,22-25,30-58,120H2,1-6H3,(H2,121,152)(H,125,153)(H,126,181)(H,128,154)(H,129,156)(H,130,155)(H,131,170)(H,132,178)(H,136,157)(H,137,158)(H,138,172)(H,139,171)(H,140,175)(H,141,179)(H,142,180)(H,143,173)(H,144,177)(H,145,176)(H,146,174)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,185,186)(H,190,191)(H,192,193)(H2,122,133,134)(H4,123,124,127)(H2,187,188,189)/t62-,67+,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80-,81?,94-,96?,97?,98?,116?/m0/s1
InChIKeyJVPPGKPUKHOZFI-AKJXREJZSA-N
MW2929.84 g/mol
LogP6.65
Rot. Bonds85

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid (PubChem CID 155489103) has the molecular formula C119H172N31O48P3S and a molecular weight of 2929.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid
PubChem CID155489103
Molecular FormulaC119H172N31O48P3S
Molecular Weight2929.84 g/mol
Exact Mass2928.09
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid
SMILES[H]/N=C(\O)C[C@H](/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)[C@@H]1CCCN1C(=O)C(CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)/C(O)=N/C/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/C(O)=N/[C@H](C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccc(O)cc1)/C(O)=N/[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C119H172N31O48P3S/c1-7-62(4)94(115(184)149-44-17-25-80(149)110(179)141-70(32-36-91(163)164)103(172)138-69(31-35-90(161)162)104(173)143-74(49-65-26-28-66(151)29-27-65)107(176)145-77(117(185)186)46-61(2)3)146-105(174)71(33-37-93(167)202-45-41-125-83(153)38-40-126-112(181)98(169)119(5,6)58-195-201(192,193)198-200(190,191)194-57-81-97(197-199(187,188)189)96(168)116(196-81)150-60-135-95-99(122)133-59-134-100(95)150)139-102(171)68(30-34-89(159)160)140-106(175)73(48-64-20-12-9-13-21-64)144-108(177)76(51-92(165)166)137-88(158)56-131-101(170)75(50-82(121)152)136-87(157)55-130-85(155)53-128-84(154)52-129-86(156)54-132-109(178)78-23-15-43-148(78)114(183)72(22-14-39-127-118(123)124)142-111(180)79-24-16-42-147(79)113(182)67(120)47-63-18-10-8-11-19-63/h8-13,18-21,26-29,59-62,67-81,94,96-98,116,151,168-169H,7,14-17,22-25,30-58,120H2,1-6H3,(H2,121,152)(H,125,153)(H,126,181)(H,128,154)(H,129,156)(H,130,155)(H,131,170)(H,132,178)(H,136,157)(H,137,158)(H,138,172)(H,139,171)(H,140,175)(H,141,179)(H,142,180)(H,143,173)(H,144,177)(H,145,176)(H,146,174)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,185,186)(H,190,191)(H,192,193)(H2,122,133,134)(H4,123,124,127)(H2,187,188,189)/t62-,67+,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80-,81?,94-,96?,97?,98?,116?/m0/s1
InChIKeyJVPPGKPUKHOZFI-AKJXREJZSA-N
XLogP6.65
TPSA1291.71 Ų
H-Bond Donors37
H-Bond Acceptors47
Rotatable Bonds85
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002929.84
LogP ≤ 56.65
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid (CID 155489103) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid is [H]/N=C(\O)C[C@H](/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)[C@@H]1CCCN1C(=O)C(CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)/C(O)=N/C/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/C(O)=N/[C@H](C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccc(O)cc1)/C(O)=N/[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid?
The InChIKey is JVPPGKPUKHOZFI-AKJXREJZSA-N. The full InChI is InChI=1S/C119H172N31O48P3S/c1-7-62(4)94(115(184)149-44-17-25-80(149)110(179)141-70(32-36-91(163)164)103(172)138-69(31-35-90(161)162)104(173)143-74(49-65-26-28-66(151)29-27-65)107(176)145-77(117(185)186)46-61(2)3)146-105(174)71(33-37-93(167)202-45-41-125-83(153)38-40-126-112(181)98(169)119(5,6)58-195-201(192,193)198-200(190,191)194-57-81-97(197-199(187,188)189)96(168)116(196-81)150-60-135-95-99(122)133-59-134-100(95)150)139-102(171)68(30-34-89(159)160)140-106(175)73(48-64-20-12-9-13-21-64)144-108(177)76(51-92(165)166)137-88(158)56-131-101(170)75(50-82(121)152)136-87(157)55-130-85(155)53-128-84(154)52-129-86(156)54-132-109(178)78-23-15-43-148(78)114(183)72(22-14-39-127-118(123)124)142-111(180)79-24-16-42-147(79)113(182)67(120)47-63-18-10-8-11-19-63/h8-13,18-21,26-29,59-62,67-81,94,96-98,116,151,168-169H,7,14-17,22-25,30-58,120H2,1-6H3,(H2,121,152)(H,125,153)(H,126,181)(H,128,154)(H,129,156)(H,130,155)(H,131,170)(H,132,178)(H,136,157)(H,137,158)(H,138,172)(H,139,171)(H,140,175)(H,141,179)(H,142,180)(H,143,173)(H,144,177)(H,145,176)(H,146,174)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,185,186)(H,190,191)(H,192,193)(H2,122,133,134)(H4,123,124,127)(H2,187,188,189)/t62-,67+,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80-,81?,94-,96?,97?,98?,116?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid has a molecular weight of 2929.84 g/mol, XLogP of 6.65, 85 rotatable bonds, 37 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155489103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).