(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C84H122N14O29S4 — CID 137169914

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 137169914) has the molecular formula C84H122N14O29S4 and a molecular weight of 1920.24 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 137169914
• Molecular Formula: C84H122N14O29S4
• Molecular Weight: 1920.24 g/mol
• Exact Mass: 1918.74
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)[C@H](CCCNCC[C@@H](O)C[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NCC[C@@H](O)C[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(O)NCC[C@@H](O)C[C@H](O)CO)NC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C84H122N14O29S4/c85-84-97-74-58(75(116)98-84)37-46(89-74)7-5-8-53-14-20-67(131-53)81(122)95-65(82(123)124)19-25-73(115)127-34-36-129-130-45-66(83(125)126)96-76(117)60(13-6-30-86-31-26-47(102)38-50(105)41-99)91-79(120)63(17-23-71(111)112)94-78(119)62(16-22-69(109)88-33-28-49(104)40-52(107)43-101)92-80(121)64(18-24-72(113)114)93-77(118)61(15-21-68(108)87-32-27-48(103)39-51(106)42-100)90-70(110)29-35-128-44-59-56-11-3-1-9-54(56)55-10-2-4-12-57(55)59/h1-4,9-12,14,20,37,47-52,59-66,68,86-87,99-108H,5-8,13,15-19,21-36,38-45H2,(H,88,109)(H,90,110)(H,91,120)(H,92,121)(H,93,118)(H,94,119)(H,95,122)(H,96,117)(H,111,112)(H,113,114)(H,123,124)(H,125,126)(H4,85,89,97,98,116)/t47-,48-,49-,50+,51+,52+,60+,61+,62+,63+,64+,65?,66?,68?/m1/s1
• InChIKey: OZVPOHNMMOTIRO-OALJKOPWSA-N
• XLogP: -1.95
• TPSA: 722.22 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 33
• Rotatable Bonds: 68
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.24
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	33

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-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 137169914) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is Nc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)[C@H](CCCNCC[C@@H](O)C[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NCC[C@@H](O)C[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(O)NCC[C@@H](O)C[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-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is OZVPOHNMMOTIRO-OALJKOPWSA-N. The full InChI is InChI=1S/C84H122N14O29S4/c85-84-97-74-58(75(116)98-84)37-46(89-74)7-5-8-53-14-20-67(131-53)81(122)95-65(82(123)124)19-25-73(115)127-34-36-129-130-45-66(83(125)126)96-76(117)60(13-6-30-86-31-26-47(102)38-50(105)41-99)91-79(120)63(17-23-71(111)112)94-78(119)62(16-22-69(109)88-33-28-49(104)40-52(107)43-101)92-80(121)64(18-24-72(113)114)93-77(118)61(15-21-68(108)87-32-27-48(103)39-51(106)42-100)90-70(110)29-35-128-44-59-56-11-3-1-9-54(56)55-10-2-4-12-57(55)59/h1-4,9-12,14,20,37,47-52,59-66,68,86-87,99-108H,5-8,13,15-19,21-36,38-45H2,(H,88,109)(H,90,110)(H,91,120)(H,92,121)(H,93,118)(H,94,119)(H,95,122)(H,96,117)(H,111,112)(H,113,114)(H,123,124)(H,125,126)(H4,85,89,97,98,116)/t47-,48-,49-,50+,51+,52+,60+,61+,62+,63+,64+,65?,66?,68?/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1920.24 g/mol, XLogP of -1.95, 68 rotatable bonds, 27 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[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]-1-oxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-5-hydroxy-5-[[(3R,5S)-3,5,6-trihydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137169914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).