(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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

C84H124N14O36S3 — CID 137169927

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 137169927) has the molecular formula C84H124N14O36S3 and a molecular weight of 2002.18 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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: 137169927
• Molecular Formula: C84H124N14O36S3
• Molecular Weight: 2002.18 g/mol
• Exact Mass: 2000.75
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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: Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(=O)OCCSSCC(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)CCSCC3c4ccccc4-c4ccccc43)C(=O)O)C(=O)O)cc2c(=O)[nH]1
• InChI: InChI=1S/C84H124N14O36S3/c85-84-97-75-46(76(124)98-84)32-41(89-75)10-4-2-1-3-5-15-64(111)91-53(82(130)131)21-27-68(117)134-29-31-136-137-40-54(83(132)133)96-81(129)50(18-24-63(110)88-35-57(104)71(120)74(123)60(107)38-101)93-80(128)52(20-26-67(115)116)95-78(126)49(17-23-62(109)87-34-56(103)70(119)73(122)59(106)37-100)92-79(127)51(19-25-66(113)114)94-77(125)48(16-22-61(108)86-33-55(102)69(118)72(121)58(105)36-99)90-65(112)28-30-135-39-47-44-13-8-6-11-42(44)43-12-7-9-14-45(43)47/h6-9,11-14,32,47-60,69-74,99-107,118-123H,1-5,10,15-31,33-40H2,(H,86,108)(H,87,109)(H,88,110)(H,90,112)(H,91,111)(H,92,127)(H,93,128)(H,94,125)(H,95,126)(H,96,129)(H,113,114)(H,115,116)(H,130,131)(H,132,133)(H4,85,89,97,98,124)/t48-,49-,50-,51-,52-,53-,54?,55-,56-,57-,58+,59+,60+,69+,70+,71+,72+,73+,74+/m0/s1
• InChIKey: WDNZQGVFHPJOQZ-OGQCZRIPSA-N
• XLogP: -8.35
• TPSA: 857.51 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 37
• Rotatable Bonds: 69
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.18
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	37

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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 137169927) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(=O)OCCSSCC(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)CCSCC3c4ccccc4-c4ccccc43)C(=O)O)C(=O)O)cc2c(=O)[nH]1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 WDNZQGVFHPJOQZ-OGQCZRIPSA-N. The full InChI is InChI=1S/C84H124N14O36S3/c85-84-97-75-46(76(124)98-84)32-41(89-75)10-4-2-1-3-5-15-64(111)91-53(82(130)131)21-27-68(117)134-29-31-136-137-40-54(83(132)133)96-81(129)50(18-24-63(110)88-35-57(104)71(120)74(123)60(107)38-101)93-80(128)52(20-26-67(115)116)95-78(126)49(17-23-62(109)87-34-56(103)70(119)73(122)59(106)37-100)92-79(127)51(19-25-66(113)114)94-77(125)48(16-22-61(108)86-33-55(102)69(118)72(121)58(105)36-99)90-65(112)28-30-135-39-47-44-13-8-6-11-42(44)43-12-7-9-14-45(43)47/h6-9,11-14,32,47-60,69-74,99-107,118-123H,1-5,10,15-31,33-40H2,(H,86,108)(H,87,109)(H,88,110)(H,90,112)(H,91,111)(H,92,127)(H,93,128)(H,94,125)(H,95,126)(H,96,129)(H,113,114)(H,115,116)(H,130,131)(H,132,133)(H4,85,89,97,98,124)/t48-,49-,50-,51-,52-,53-,54?,55-,56-,57-,58+,59+,60+,69+,70+,71+,72+,73+,74+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 2002.18 g/mol, XLogP of -8.35, 69 rotatable bonds, 32 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[(4S)-4-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]-4-carboxybutanoyl]oxyethyldisulfanyl]-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-[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 137169927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).