(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid

C80H121N25O17S2 — CID 123392874

IUPAC(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCNC(=O)OC[C@H]2C3CCc4nnn(C)c4CCC32)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C80H121N25O17S2/c1-5-6-18-52-68(110)99-60(73(115)98-58(77(119)120)36-45-16-8-7-9-17-45)42-124-123-41-59(100-70(112)56(35-44(2)3)96-67(109)53(20-12-31-86-78(81)82)94-75(117)63-23-15-34-105(63)76(118)55(21-13-32-87-79(83)84)95-69(111)54-27-29-64(106)91-54)72(114)97-57(37-46-38-85-43-90-46)71(113)92-51(66(108)89-39-65(107)104-33-14-22-62(104)74(116)93-52)19-10-11-30-88-80(121)122-40-49-47-24-26-50-61(28-25-48(47)49)103(4)102-101-50/h7-9,16-17,38,43-44,47-49,51-60,62-63H,5-6,10-15,18-37,39-42H2,1-4H3,(H,85,90)(H,88,121)(H,89,108)(H,91,106)(H,92,113)(H,93,116)(H,94,117)(H,95,111)(H,96,109)(H,97,114)(H,98,115)(H,99,110)(H,100,112)(H,119,120)(H4,81,82,86)(H4,83,84,87)/t47?,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
InChIKeyOVFCJEMAXHSFHT-MCIWPDEDSA-N
MW1769.14 g/mol
LogP-2.36
Rot. Bonds36

About (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 123392874) has the molecular formula C80H121N25O17S2 and a molecular weight of 1769.14 g/mol. Its IUPAC name is (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID123392874
Molecular FormulaC80H121N25O17S2
Molecular Weight1769.14 g/mol
Exact Mass1767.88
IUPAC Name(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCNC(=O)OC[C@H]2C3CCc4nnn(C)c4CCC32)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C80H121N25O17S2/c1-5-6-18-52-68(110)99-60(73(115)98-58(77(119)120)36-45-16-8-7-9-17-45)42-124-123-41-59(100-70(112)56(35-44(2)3)96-67(109)53(20-12-31-86-78(81)82)94-75(117)63-23-15-34-105(63)76(118)55(21-13-32-87-79(83)84)95-69(111)54-27-29-64(106)91-54)72(114)97-57(37-46-38-85-43-90-46)71(113)92-51(66(108)89-39-65(107)104-33-14-22-62(104)74(116)93-52)19-10-11-30-88-80(121)122-40-49-47-24-26-50-61(28-25-48(47)49)103(4)102-101-50/h7-9,16-17,38,43-44,47-49,51-60,62-63H,5-6,10-15,18-37,39-42H2,1-4H3,(H,85,90)(H,88,121)(H,89,108)(H,91,106)(H,92,113)(H,93,116)(H,94,117)(H,95,111)(H,96,109)(H,97,114)(H,98,115)(H,99,110)(H,100,112)(H,119,120)(H4,81,82,86)(H4,83,84,87)/t47?,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
InChIKeyOVFCJEMAXHSFHT-MCIWPDEDSA-N
XLogP-2.36
TPSA619.54 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.14
LogP ≤ 5-2.36
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
CID 148949148
2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 172967380
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
CID 118601133
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]hexanoic acid
CID 134136499
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
CID 157097627
5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 174168334
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
CID 134154190
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(19S,25S,28S,34S,40S)-52-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163325263
(2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 155884410
2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 172928904
3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[16-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-13-benzyl-7-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[6-amino-1-[[6-amino-1-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 53396289
5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 167592237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid (CID 123392874) is (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCNC(=O)OC[C@H]2C3CCc4nnn(C)c4CCC32)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is OVFCJEMAXHSFHT-MCIWPDEDSA-N. The full InChI is InChI=1S/C80H121N25O17S2/c1-5-6-18-52-68(110)99-60(73(115)98-58(77(119)120)36-45-16-8-7-9-17-45)42-124-123-41-59(100-70(112)56(35-44(2)3)96-67(109)53(20-12-31-86-78(81)82)94-75(117)63-23-15-34-105(63)76(118)55(21-13-32-87-79(83)84)95-69(111)54-27-29-64(106)91-54)72(114)97-57(37-46-38-85-43-90-46)71(113)92-51(66(108)89-39-65(107)104-33-14-22-62(104)74(116)93-52)19-10-11-30-88-80(121)122-40-49-47-24-26-50-61(28-25-48(47)49)103(4)102-101-50/h7-9,16-17,38,43-44,47-49,51-60,62-63H,5-6,10-15,18-37,39-42H2,1-4H3,(H,85,90)(H,88,121)(H,89,108)(H,91,106)(H,92,113)(H,93,116)(H,94,117)(H,95,111)(H,96,109)(H,97,114)(H,98,115)(H,99,110)(H,100,112)(H,119,120)(H4,81,82,86)(H4,83,84,87)/t47?,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1.
What are the key properties of (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1769.14 g/mol, XLogP of -2.36, 36 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123392874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).