(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid

C120H198N42O36S2 — CID 170853159

IUPAC(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid
SMILES[H]/N=C(\O)C[C@H](/N=C(\O)[C@@H]1CSSC[C@H](/N=C(\O)C/N=C(/O)[C@H](CO)/N=C(\O)[C@@H](N)CC(=O)O)/C(O)=N\[C@@H](Cc2ccccc2)/C(O)=N\C/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H]([C@@H](C)CC)/C(O)=N\C/C(O)=N\[C@@H](CO)/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CO)/C(O)=N\C/C(O)=N\[C@@H](CC(C)C)/C(O)=N\C/C(O)=N\1)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C120H198N42O36S2/c1-13-62(12)94-113(195)142-51-88(170)145-82(54-165)110(192)153-74(40-59(6)7)107(189)160-81(53-164)99(181)140-48-87(169)144-72(38-57(2)3)96(178)138-49-89(171)147-84(112(194)155-77(45-85(122)167)109(191)161-93(61(10)11)114(196)157-75(41-60(8)9)105(187)150-68(25-18-34-134-117(125)126)101(183)149-70(27-20-36-136-119(129)130)103(185)158-79(115(197)198)43-64-29-31-65(166)32-30-64)56-200-199-55-83(146-90(172)50-141-98(180)80(52-163)159-95(177)66(121)44-91(173)174)111(193)154-76(42-63-22-15-14-16-23-63)97(179)139-47-86(168)143-67(24-17-33-133-116(123)124)100(182)148-69(26-19-35-135-118(127)128)102(184)152-73(39-58(4)5)106(188)156-78(46-92(175)176)108(190)151-71(104(186)162-94)28-21-37-137-120(131)132/h14-16,22-23,29-32,57-62,66-84,93-94,163-166H,13,17-21,24-28,33-56,121H2,1-12H3,(H2,122,167)(H,138,178)(H,139,179)(H,140,181)(H,141,180)(H,142,195)(H,143,168)(H,144,169)(H,145,170)(H,146,172)(H,147,171)(H,148,182)(H,149,183)(H,150,187)(H,151,190)(H,152,184)(H,153,192)(H,154,193)(H,155,194)(H,156,188)(H,157,196)(H,158,185)(H,159,177)(H,160,189)(H,161,191)(H,162,186)(H,173,174)(H,175,176)(H,197,198)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-/m0/s1
InChIKeyXDUBCYDPVVBFSE-CVWICPBCSA-N
MW2869.30 g/mol
LogP6.32
Rot. Bonds63

About (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid

(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid (PubChem CID 170853159) has the molecular formula C120H198N42O36S2 and a molecular weight of 2869.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid
PubChem CID170853159
Molecular FormulaC120H198N42O36S2
Molecular Weight2869.30 g/mol
Exact Mass2867.44
IUPAC Name(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid
SMILES[H]/N=C(\O)C[C@H](/N=C(\O)[C@@H]1CSSC[C@H](/N=C(\O)C/N=C(/O)[C@H](CO)/N=C(\O)[C@@H](N)CC(=O)O)/C(O)=N\[C@@H](Cc2ccccc2)/C(O)=N\C/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H]([C@@H](C)CC)/C(O)=N\C/C(O)=N\[C@@H](CO)/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CO)/C(O)=N\C/C(O)=N\[C@@H](CC(C)C)/C(O)=N\C/C(O)=N\1)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C120H198N42O36S2/c1-13-62(12)94-113(195)142-51-88(170)145-82(54-165)110(192)153-74(40-59(6)7)107(189)160-81(53-164)99(181)140-48-87(169)144-72(38-57(2)3)96(178)138-49-89(171)147-84(112(194)155-77(45-85(122)167)109(191)161-93(61(10)11)114(196)157-75(41-60(8)9)105(187)150-68(25-18-34-134-117(125)126)101(183)149-70(27-20-36-136-119(129)130)103(185)158-79(115(197)198)43-64-29-31-65(166)32-30-64)56-200-199-55-83(146-90(172)50-141-98(180)80(52-163)159-95(177)66(121)44-91(173)174)111(193)154-76(42-63-22-15-14-16-23-63)97(179)139-47-86(168)143-67(24-17-33-133-116(123)124)100(182)148-69(26-19-35-135-118(127)128)102(184)152-73(39-58(4)5)106(188)156-78(46-92(175)176)108(190)151-71(104(186)162-94)28-21-37-137-120(131)132/h14-16,22-23,29-32,57-62,66-84,93-94,163-166H,13,17-21,24-28,33-56,121H2,1-12H3,(H2,122,167)(H,138,178)(H,139,179)(H,140,181)(H,141,180)(H,142,195)(H,143,168)(H,144,169)(H,145,170)(H,146,172)(H,147,171)(H,148,182)(H,149,183)(H,150,187)(H,151,190)(H,152,184)(H,153,192)(H,154,193)(H,155,194)(H,156,188)(H,157,196)(H,158,185)(H,159,177)(H,160,189)(H,161,191)(H,162,186)(H,173,174)(H,175,176)(H,197,198)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-/m0/s1
InChIKeyXDUBCYDPVVBFSE-CVWICPBCSA-N
XLogP6.32
TPSA1387.17 Ų
H-Bond Donors50
H-Bond Acceptors41
Rotatable Bonds63
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002869.30
LogP ≤ 56.32
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1041

Analyze (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid with MolForge

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Related Compounds

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Unii-616BV6U9G8
CID 163203601
H-Lys-Cys(1)-Arg-Arg-Leu-Cys(2)-Tyr-Arg-Gln-Arg-Cys(2)-Val-Thr-Tyr-Cys(1)-Arg-Gly-Arg-OH
CID 166632938
H-Arg-Gly-Gly-Arg-Leu-Cys(1)-Tyr-Cys(2)-Arg-Arg-Arg-Phe-Cys(2)-Val-Cys(1)-Val-Gly-Arg-OH
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(2S)-2-[[[(2S,5S,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-3-hydroxypropyl]disulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxyhexylidene]amino]-3,8,12,19-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-1,4,9,13-tetrazacyclononadeca-3,8,12,19-tetraen-5-yl]-hydroxymethylidene]amino]-3-methylbutanoic acid
CID 132608720
CID 178271055
CID 178271055
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CID 162652593
H-Ala-Phe-Cys(1)-Asn-Leu-Arg-Arg-Cys(2)-Glu-Leu-Ser-Cys(3)-Arg-Ser-Leu-Gly-Leu-Leu-Gly-Lys-Cys(1)-Ile-Gly-Glu-Glu-Cys(2)-Lys-Cys(3)-Val-Tyr-OH
CID 162674289
H-Gly-Cys(1)-Arg-Arg-Leu-Cys(2)-Tyr-Arg-Gly-Ile-Cys(2)-Val-Thr-Tyr-Cys(1)-Arg-Gly-Arg-OH
CID 166629555
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CID 166634557

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid (CID 170853159) is (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid is [H]/N=C(\O)C[C@H](/N=C(\O)[C@@H]1CSSC[C@H](/N=C(\O)C/N=C(/O)[C@H](CO)/N=C(\O)[C@@H](N)CC(=O)O)/C(O)=N\[C@@H](Cc2ccccc2)/C(O)=N\C/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\[C@@H](CCCN/C(N)=N/[H])/C(O)=N\[C@@H]([C@@H](C)CC)/C(O)=N\C/C(O)=N\[C@@H](CO)/C(O)=N\[C@@H](CC(C)C)/C(O)=N\[C@@H](CO)/C(O)=N\C/C(O)=N\[C@@H](CC(C)C)/C(O)=N\C/C(O)=N\1)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C.
What is the InChIKey of (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid?
The InChIKey is XDUBCYDPVVBFSE-CVWICPBCSA-N. The full InChI is InChI=1S/C120H198N42O36S2/c1-13-62(12)94-113(195)142-51-88(170)145-82(54-165)110(192)153-74(40-59(6)7)107(189)160-81(53-164)99(181)140-48-87(169)144-72(38-57(2)3)96(178)138-49-89(171)147-84(112(194)155-77(45-85(122)167)109(191)161-93(61(10)11)114(196)157-75(41-60(8)9)105(187)150-68(25-18-34-134-117(125)126)101(183)149-70(27-20-36-136-119(129)130)103(185)158-79(115(197)198)43-64-29-31-65(166)32-30-64)56-200-199-55-83(146-90(172)50-141-98(180)80(52-163)159-95(177)66(121)44-91(173)174)111(193)154-76(42-63-22-15-14-16-23-63)97(179)139-47-86(168)143-67(24-17-33-133-116(123)124)100(182)148-69(26-19-35-135-118(127)128)102(184)152-73(39-58(4)5)106(188)156-78(46-92(175)176)108(190)151-71(104(186)162-94)28-21-37-137-120(131)132/h14-16,22-23,29-32,57-62,66-84,93-94,163-166H,13,17-21,24-28,33-56,121H2,1-12H3,(H2,122,167)(H,138,178)(H,139,179)(H,140,181)(H,141,180)(H,142,195)(H,143,168)(H,144,169)(H,145,170)(H,146,172)(H,147,171)(H,148,182)(H,149,183)(H,150,187)(H,151,190)(H,152,184)(H,153,192)(H,154,193)(H,155,194)(H,156,188)(H,157,196)(H,158,185)(H,159,177)(H,160,189)(H,161,191)(H,162,186)(H,173,174)(H,175,176)(H,197,198)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid?
(3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid has a molecular weight of 2869.30 g/mol, XLogP of 6.32, 63 rotatable bonds, 50 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-1-[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-49-benzyl-28-[(2S)-butan-2-yl]-4-[N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]-C-hydroxycarbonimidoyl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecahydroxy-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentaconta-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaen-52-yl]imino]-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-4-hydroxybutanoic acid is sourced from PubChem (CID 170853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).