(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-carboxyethyl]amino]-5-hydroxy-1-oxo-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

C84H120N14O36S4 — CID 121388397

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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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 121388397) has the molecular formula C84H120N14O36S4 and a molecular weight of 2030.21 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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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: 121388397
• Molecular Formula: C84H120N14O36S4
• Molecular Weight: 2030.21 g/mol
• Exact Mass: 2028.69
• 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-carboxyethyl]amino]-5-hydroxy-1-oxo-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(CCCc3ccc(C(=O)N[C@@H](CCC(=O)OCCSSC[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)CCSCC4c5ccccc5-c5ccccc54)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C84H120N14O36S4/c85-84-97-74-45(75(123)98-84)30-39(89-74)6-5-7-40-12-19-60(138-40)81(129)95-52(82(130)131)18-25-67(116)134-27-29-136-137-38-53(83(132)133)96-80(128)49(15-22-63(110)88-33-56(104)70(119)73(122)59(107)36-101)92-79(127)51(17-24-66(114)115)94-77(125)48(14-21-62(109)87-32-55(103)69(118)72(121)58(106)35-100)91-78(126)50(16-23-65(112)113)93-76(124)47(13-20-61(108)86-31-54(102)68(117)71(120)57(105)34-99)90-64(111)26-28-135-37-46-43-10-3-1-8-41(43)42-9-2-4-11-44(42)46/h1-4,8-12,19,30,46-59,63,68-73,88,99-107,110,117-122H,5-7,13-18,20-29,31-38H2,(H,86,108)(H,87,109)(H,90,111)(H,91,126)(H,92,127)(H,93,124)(H,94,125)(H,95,129)(H,96,128)(H,112,113)(H,114,115)(H,130,131)(H,132,133)(H4,85,89,97,98,123)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,63?,68+,69+,70+,71+,72+,73+/m0/s1
• InChIKey: IXPNFXGPPQFGKR-SSTDPXIHSA-N
• XLogP: -8.59
• TPSA: 860.67 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 39
• Rotatable Bonds: 67
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.21
LogP ≤ 5	-8.59
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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 121388397) 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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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(CCCc3ccc(C(=O)N[C@@H](CCC(=O)OCCSSC[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)CCSCC4c5ccccc5-c5ccccc54)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.

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-carboxyethyl]amino]-5-hydroxy-1-oxo-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 IXPNFXGPPQFGKR-SSTDPXIHSA-N. The full InChI is InChI=1S/C84H120N14O36S4/c85-84-97-74-45(75(123)98-84)30-39(89-74)6-5-7-40-12-19-60(138-40)81(129)95-52(82(130)131)18-25-67(116)134-27-29-136-137-38-53(83(132)133)96-80(128)49(15-22-63(110)88-33-56(104)70(119)73(122)59(107)36-101)92-79(127)51(17-24-66(114)115)94-77(125)48(14-21-62(109)87-32-55(103)69(118)72(121)58(106)35-100)91-78(126)50(16-23-65(112)113)93-76(124)47(13-20-61(108)86-31-54(102)68(117)71(120)57(105)34-99)90-64(111)26-28-135-37-46-43-10-3-1-8-41(43)42-9-2-4-11-44(42)46/h1-4,8-12,19,30,46-59,63,68-73,88,99-107,110,117-122H,5-7,13-18,20-29,31-38H2,(H,86,108)(H,87,109)(H,90,111)(H,91,126)(H,92,127)(H,93,124)(H,94,125)(H,95,129)(H,96,128)(H,112,113)(H,114,115)(H,130,131)(H,132,133)(H4,85,89,97,98,123)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,63?,68+,69+,70+,71+,72+,73+/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-carboxyethyl]amino]-5-hydroxy-1-oxo-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-carboxyethyl]amino]-5-hydroxy-1-oxo-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 2030.21 g/mol, XLogP of -8.59, 67 rotatable bonds, 33 hydrogen bond donors, and 39 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-carboxyethyl]amino]-5-hydroxy-1-oxo-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 121388397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).