(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C61H91N13O23S2 — CID 155057911

IUPAC(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C61H91N13O23S2/c1-29(2)20-34(62)51(86)66-36(11-15-44(63)76)54(89)72-41-27-98-25-32-8-6-9-33(22-32)26-99-28-42(58(93)70-40(21-30(3)4)60(95)74-19-7-10-43(74)61(96)97)71-52(87)35(12-16-46(78)79)65-45(77)24-64-59(94)50(31(5)75)73-55(90)38(14-18-48(82)83)67-53(88)37(13-17-47(80)81)68-56(91)39(23-49(84)85)69-57(41)92/h6,8-9,22,29-31,34-43,50,75H,7,10-21,23-28,62H2,1-5H3,(H2,63,76)(H,64,94)(H,65,77)(H,66,86)(H,67,88)(H,68,91)(H,69,92)(H,70,93)(H,71,87)(H,72,89)(H,73,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,96,97)/t31-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,50+/m1/s1
InChIKeyPMHWSMRJONBKMH-KLBLHRENSA-N
MW1438.60 g/mol
LogP-4.14
Rot. Bonds27

About (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155057911) has the molecular formula C61H91N13O23S2 and a molecular weight of 1438.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID155057911
Molecular FormulaC61H91N13O23S2
Molecular Weight1438.60 g/mol
Exact Mass1437.58
IUPAC Name(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C61H91N13O23S2/c1-29(2)20-34(62)51(86)66-36(11-15-44(63)76)54(89)72-41-27-98-25-32-8-6-9-33(22-32)26-99-28-42(58(93)70-40(21-30(3)4)60(95)74-19-7-10-43(74)61(96)97)71-52(87)35(12-16-46(78)79)65-45(77)24-64-59(94)50(31(5)75)73-55(90)38(14-18-48(82)83)67-53(88)37(13-17-47(80)81)68-56(91)39(23-49(84)85)69-57(41)92/h6,8-9,22,29-31,34-43,50,75H,7,10-21,23-28,62H2,1-5H3,(H2,63,76)(H,64,94)(H,65,77)(H,66,86)(H,67,88)(H,68,91)(H,69,92)(H,70,93)(H,71,87)(H,72,89)(H,73,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,96,97)/t31-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,50+/m1/s1
InChIKeyPMHWSMRJONBKMH-KLBLHRENSA-N
XLogP-4.14
TPSA587.15 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.60
LogP ≤ 5-4.14
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Analyze (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2R)-2-[[(5R,8S,14S,17S,20S,26S,29R)-5-[[5-amino-5-hydroxy-2-[[(2S)-4-methyl-2-[3-(octadecanoylamino)propanoylamino]pentanoyl]amino]pentanoyl]amino]-17,26-bis(2-carboxyethyl)-8-(carboxymethyl)-20-(1-hydroxyethyl)-6,9,15,18,21,24,27-heptaoxo-3,31-dithia-7,10,16,19,22,25,28-heptazatetracyclo[31.8.0.010,14.035,40]hentetraconta-1(41),33,35,37,39-pentaene-29-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 155057924
3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid
CID 162142767
3-[(5R,8S,14S,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid
CID 155057959
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600825
3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid
CID 52949270
(2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid
CID 71452946
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177273374
(1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid
CID 122197529
(4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 177273408
2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171666701
(3S,6S,9S,15S,18S,22E,27S,30S)-18-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3,15-bis(3-amino-3-oxopropyl)-9-(2-carboxyethyl)-6-(hydroxymethyl)-2,5,8,11,14,17,29-heptaoxo-1,4,7,10,13,16,28-heptazabicyclo[28.3.0]tritriacont-22-ene-27-carboxylic acid
CID 71517768
3-[(5R,8S,14S,17S,20S,26S,29R)-29-[[(2S)-1-[[(2S)-1-[[3-[[(4S,7R)-11-amino-7-[[(5S,8R)-1-amino-8-[[(4S,7R)-10-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-5-carbamimidamido-1-hydroxypentan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1-carbamimidamido-5-hydroxy-10-oxodecan-4-yl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]carbamoyl]-1-carbamimidamido-5-oxoundecan-4-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,31-dithia-10,16,19,22,25-pentazatetracyclo[31.8.0.010,14.035,40]hentetraconta-1(41),33,35,37,39-pentaen-26-yl]propanoic acid
CID 158206241

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 155057911) is (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PMHWSMRJONBKMH-KLBLHRENSA-N. The full InChI is InChI=1S/C61H91N13O23S2/c1-29(2)20-34(62)51(86)66-36(11-15-44(63)76)54(89)72-41-27-98-25-32-8-6-9-33(22-32)26-99-28-42(58(93)70-40(21-30(3)4)60(95)74-19-7-10-43(74)61(96)97)71-52(87)35(12-16-46(78)79)65-45(77)24-64-59(94)50(31(5)75)73-55(90)38(14-18-48(82)83)67-53(88)37(13-17-47(80)81)68-56(91)39(23-49(84)85)69-57(41)92/h6,8-9,22,29-31,34-43,50,75H,7,10-21,23-28,62H2,1-5H3,(H2,63,76)(H,64,94)(H,65,77)(H,66,86)(H,67,88)(H,68,91)(H,69,92)(H,70,93)(H,71,87)(H,72,89)(H,73,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,96,97)/t31-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,50+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1438.60 g/mol, XLogP of -4.14, 27 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155057911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).