(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

C53H74N8O18S2 — CID 155204906

IUPAC(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
SMILESC=C1CC(/C=N\OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)cc2NC(=O)OCC(C)SSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)C(=O)O)C1
InChIInChI=1S/C53H74N8O18S2/c1-29-15-32-21-55-37-19-44(42(74-5)17-34(37)50(69)60(32)24-29)77-13-9-8-10-14-78-45-20-38(35(18-43(45)75-6)51(70)61-25-30(2)16-33(61)22-57-76-7)59-53(73)79-27-31(3)81-80-28-39(52(71)72)58-49(68)36(54-4)11-12-46(65)56-23-40(63)47(66)48(67)41(64)26-62/h17-22,31-33,36,39-41,47-48,54,62-64,66-67H,1-2,8-16,23-28H2,3-7H3,(H,56,65)(H,58,68)(H,59,73)(H,71,72)/b57-22-/t31?,32-,33?,36-,39+,40-,41+,47+,48+/m0/s1
InChIKeyAIQQFCLTOFRHCV-HTLAWIPCSA-N
MW1175.35 g/mol
LogP2.03
Rot. Bonds33

About (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 155204906) has the molecular formula C53H74N8O18S2 and a molecular weight of 1175.35 g/mol. Its IUPAC name is (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
PubChem CID155204906
Molecular FormulaC53H74N8O18S2
Molecular Weight1175.35 g/mol
Exact Mass1174.46
IUPAC Name(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
SMILESC=C1CC(/C=N\OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)cc2NC(=O)OCC(C)SSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)C(=O)O)C1
InChIInChI=1S/C53H74N8O18S2/c1-29-15-32-21-55-37-19-44(42(74-5)17-34(37)50(69)60(32)24-29)77-13-9-8-10-14-78-45-20-38(35(18-43(45)75-6)51(70)61-25-30(2)16-33(61)22-57-76-7)59-53(73)79-27-31(3)81-80-28-39(52(71)72)58-49(68)36(54-4)11-12-46(65)56-23-40(63)47(66)48(67)41(64)26-62/h17-22,31-33,36,39-41,47-48,54,62-64,66-67H,1-2,8-16,23-28H2,3-7H3,(H,56,65)(H,58,68)(H,59,73)(H,71,72)/b57-22-/t31?,32-,33?,36-,39+,40-,41+,47+,48+/m0/s1
InChIKeyAIQQFCLTOFRHCV-HTLAWIPCSA-N
XLogP2.03
TPSA358.50 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.35
LogP ≤ 52.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
CID 172964484
(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
CID 172962340
(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide
CID 155204781
dichloromethane;N-ethylethanamine;2-(pyridin-2-yldisulfanyl)propyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2-(pyridin-2-yldisulfanyl)propyl N-[5-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-4-methoxy-2-[(2S)-4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 159838283
3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
(4R)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-6,11-dioxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]-4-hydroxybutyl]disulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-5-oxo-5-[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 131977358
N-[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
CID 166770254
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[1-[3-[2-[2-[3-[2-[3-[[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]-2-methylpropan-2-yl]disulfanyl]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid;9H-fluoren-9-ylmethyl 2-[(2S)-1-[2-amino-5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[2-methyl-2-(3-oxoheptyldisulfanyl)propoxy]carbonylamino]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
CID 172950191
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145047335
2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 129046930
[(2R)-2-(pyridin-2-yldisulfanyl)propyl] (6S,6aS)-3-[5-[[(6aS)-2-methoxy-9-methylidene-12-oxo-6a,7,8,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138510642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (CID 155204906) is (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid is C=C1CC(/C=N\OC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C=N4)cc2NC(=O)OCC(C)SSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC)C(=O)O)C1.
What is the InChIKey of (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is AIQQFCLTOFRHCV-HTLAWIPCSA-N. The full InChI is InChI=1S/C53H74N8O18S2/c1-29-15-32-21-55-37-19-44(42(74-5)17-34(37)50(69)60(32)24-29)77-13-9-8-10-14-78-45-20-38(35(18-43(45)75-6)51(70)61-25-30(2)16-33(61)22-57-76-7)59-53(73)79-27-31(3)81-80-28-39(52(71)72)58-49(68)36(54-4)11-12-46(65)56-23-40(63)47(66)48(67)41(64)26-62/h17-22,31-33,36,39-41,47-48,54,62-64,66-67H,1-2,8-16,23-28H2,3-7H3,(H,56,65)(H,58,68)(H,59,73)(H,71,72)/b57-22-/t31?,32-,33?,36-,39+,40-,41+,47+,48+/m0/s1.
What are the key properties of (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
(2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 1175.35 g/mol, XLogP of 2.03, 33 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[2-[(Z)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]propan-2-yldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 155204906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).