2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid

C34H47N7O11S3 — CID 137169923

About 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid

2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 137169923) has the molecular formula C34H47N7O11S3 and a molecular weight of 825.99 g/mol. Its IUPAC name is 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 137169923
• Molecular Formula: C34H47N7O11S3
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.25
• IUPAC Name: 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• SMILES: CCCC(N[C@@H](C)CCC(=O)O)C(=O)NC(CSSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(=O)O
• InChI: InChI=1S/C34H47N7O11S3/c1-3-5-22(36-18(2)8-12-26(42)43)30(46)39-24(33(50)51)17-54-53-15-14-52-27(44)13-10-23(32(48)49)38-31(47)25-11-9-20(55-25)7-4-6-19-16-21-28(37-19)40-34(35)41-29(21)45/h9,11,16,18,22-24,36H,3-8,10,12-15,17H2,1-2H3,(H,38,47)(H,39,46)(H,42,43)(H,48,49)(H,50,51)(H4,35,37,40,41,45)/t18-,22?,23?,24?/m0/s1
• InChIKey: IMQWXYHTJSFPNJ-PJNRRBRMSA-N
• XLogP: 2.54
• TPSA: 295.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The IUPAC name of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (CID 137169923) is 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is CCCC(N[C@@H](C)CCC(=O)O)C(=O)NC(CSSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The InChIKey is IMQWXYHTJSFPNJ-PJNRRBRMSA-N. The full InChI is InChI=1S/C34H47N7O11S3/c1-3-5-22(36-18(2)8-12-26(42)43)30(46)39-24(33(50)51)17-54-53-15-14-52-27(44)13-10-23(32(48)49)38-31(47)25-11-9-20(55-25)7-4-6-19-16-21-28(37-19)40-34(35)41-29(21)45/h9,11,16,18,22-24,36H,3-8,10,12-15,17H2,1-2H3,(H,38,47)(H,39,46)(H,42,43)(H,48,49)(H,50,51)(H4,35,37,40,41,45)/t18-,22?,23?,24?/m0/s1.

What are the key properties of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 825.99 g/mol, XLogP of 2.54, 26 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-carboxy-2-[2-[[(2S)-4-carboxybutan-2-yl]amino]pentanoylamino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 137169923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).