(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

C89H131ClN22O37S2 — CID 159811495

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 159811495) has the molecular formula C89H131ClN22O37S2 and a molecular weight of 2200.73 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 159811495
• Molecular Formula: C89H131ClN22O37S2
• Molecular Weight: 2200.73 g/mol
• Exact Mass: 2198.82
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CN[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)OC[C@H](Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)C(C)C)C(=O)O
• InChI: InChI=1S/C52H75N13O25.C37H56ClN9O12S2/c1-22(68)26(9-14-38(76)77)60-48(86)28(7-12-36(74)56-19-32(70)42(81)44(83)34(72)21-67)61-49(87)29(10-15-39(78)79)62-47(85)27(6-11-35(73)55-18-31(69)41(80)43(82)33(71)20-66)59-37(75)13-8-30(51(89)90)63-46(84)23-2-4-24(5-3-23)54-16-25-17-57-45-40(58-25)50(88)65-52(53)64-45;1-19(2)24(44-36-45-32(42-22-8-6-7-21(38)13-22)29-33(46-36)47(18-41-29)20(3)4)16-59-37(57)58-11-12-60-61-17-25(35(55)56)43-34(54)23(39-5)9-10-28(51)40-14-26(49)30(52)31(53)27(50)15-48/h2-5,17,26-34,41-44,54,66-67,69-72,80-83H,6-16,18-21H2,1H3,(H,55,73)(H,56,74)(H,59,75)(H,60,86)(H,61,87)(H,62,85)(H,63,84)(H,76,77)(H,78,79)(H,89,90)(H3,53,57,64,65,88);6-8,13,18-20,23-27,30-31,39,48-50,52-53H,9-12,14-17H2,1-5H3,(H,40,51)(H,43,54)(H,55,56)(H2,42,44,45,46)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,41+,42+,43+,44+;23-,24-,25-,26-,27+,30+,31+/m00/s1
• InChIKey: NLBUOPAJDBCIGT-XQSMFDJTSA-N
• XLogP: -7.94
• TPSA: 956.42 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 47
• Rotatable Bonds: 68
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.73
LogP ≤ 5	-7.94
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (CID 159811495) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.CN[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)OC[C@H](Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)C(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 NLBUOPAJDBCIGT-XQSMFDJTSA-N. The full InChI is InChI=1S/C52H75N13O25.C37H56ClN9O12S2/c1-22(68)26(9-14-38(76)77)60-48(86)28(7-12-36(74)56-19-32(70)42(81)44(83)34(72)21-67)61-49(87)29(10-15-39(78)79)62-47(85)27(6-11-35(73)55-18-31(69)41(80)43(82)33(71)20-66)59-37(75)13-8-30(51(89)90)63-46(84)23-2-4-24(5-3-23)54-16-25-17-57-45-40(58-25)50(88)65-52(53)64-45;1-19(2)24(44-36-45-32(42-22-8-6-7-21(38)13-22)29-33(46-36)47(18-41-29)20(3)4)16-59-37(57)58-11-12-60-61-17-25(35(55)56)43-34(54)23(39-5)9-10-28(51)40-14-26(49)30(52)31(53)27(50)15-48/h2-5,17,26-34,41-44,54,66-67,69-72,80-83H,6-16,18-21H2,1H3,(H,55,73)(H,56,74)(H,59,75)(H,60,86)(H,61,87)(H,62,85)(H,63,84)(H,76,77)(H,78,79)(H,89,90)(H3,53,57,64,65,88);6-8,13,18-20,23-27,30-31,39,48-50,52-53H,9-12,14-17H2,1-5H3,(H,40,51)(H,43,54)(H,55,56)(H2,42,44,45,46)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,41+,42+,43+,44+;23-,24-,25-,26-,27+,30+,31+/m00/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 2200.73 g/mol, XLogP of -7.94, 68 rotatable bonds, 34 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxohexanoic acid;(2R)-3-[2-[(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutoxy]carbonyloxyethyldisulfanyl]-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 159811495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).