(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C86H122N14O36S4 — CID 122632643

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 122632643) has the molecular formula C86H122N14O36S4 and a molecular weight of 2056.25 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 122632643
• Molecular Formula: C86H122N14O36S4
• Molecular Weight: 2056.25 g/mol
• Exact Mass: 2054.70
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(SSCCOC(=O)CC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)[C@H](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)[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)CCSCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C86H122N14O36S4/c1-86(2,140-138-31-29-136-67(118)27-20-53(83(132)133)97-82(131)60-21-14-41(139-60)9-7-8-40-32-46-75(91-40)99-85(87)100-76(46)125)74(84(134)135)98-81(130)50(17-24-63(112)90-35-56(106)70(121)73(124)59(109)38-103)94-80(129)52(19-26-66(116)117)96-78(127)49(16-23-62(111)89-34-55(105)69(120)72(123)58(108)37-102)93-79(128)51(18-25-65(114)115)95-77(126)48(15-22-61(110)88-33-54(104)68(119)71(122)57(107)36-101)92-64(113)28-30-137-39-47-44-12-5-3-10-42(44)43-11-4-6-13-45(43)47/h3-6,10-14,21,32,47-59,68-74,101-109,119-124H,7-9,15-20,22-31,33-39H2,1-2H3,(H,88,110)(H,89,111)(H,90,112)(H,92,113)(H,93,128)(H,94,129)(H,95,126)(H,96,127)(H,97,131)(H,98,130)(H,114,115)(H,116,117)(H,132,133)(H,134,135)(H4,87,91,99,100,125)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,68+,69+,70+,71+,72+,73+,74+/m0/s1
• InChIKey: HMXXODWKQWEQQA-MHNBQUOHSA-N
• XLogP: -7.61
• TPSA: 857.51 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 38
• Rotatable Bonds: 66
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.25
LogP ≤ 5	-7.61
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	38

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)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 122632643) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CC(C)(SSCCOC(=O)CC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)[C@H](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)[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)CCSCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HMXXODWKQWEQQA-MHNBQUOHSA-N. The full InChI is InChI=1S/C86H122N14O36S4/c1-86(2,140-138-31-29-136-67(118)27-20-53(83(132)133)97-82(131)60-21-14-41(139-60)9-7-8-40-32-46-75(91-40)99-85(87)100-76(46)125)74(84(134)135)98-81(130)50(17-24-63(112)90-35-56(106)70(121)73(124)59(109)38-103)94-80(129)52(19-26-66(116)117)96-78(127)49(16-23-62(111)89-34-55(105)69(120)72(123)58(108)37-102)93-79(128)51(18-25-65(114)115)95-77(126)48(15-22-61(110)88-33-54(104)68(119)71(122)57(107)36-101)92-64(113)28-30-137-39-47-44-12-5-3-10-42(44)43-11-4-6-13-45(43)47/h3-6,10-14,21,32,47-59,68-74,101-109,119-124H,7-9,15-20,22-31,33-39H2,1-2H3,(H,88,110)(H,89,111)(H,90,112)(H,92,113)(H,93,128)(H,94,129)(H,95,126)(H,96,127)(H,97,131)(H,98,130)(H,114,115)(H,116,117)(H,132,133)(H,134,135)(H4,87,91,99,100,125)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,68+,69+,70+,71+,72+,73+,74+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2056.25 g/mol, XLogP of -7.61, 66 rotatable bonds, 32 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]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-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122632643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).