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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid

C34H45N7O12S3 — CID 137169909

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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 137169909) has the molecular formula C34H45N7O12S3 and a molecular weight of 839.97 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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 137169909
• Molecular Formula: C34H45N7O12S3
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.23
• 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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• SMILES: CC(CCC(=O)O)NC(CCC=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/C34H45N7O12S3/c1-18(7-11-26(43)44)36-22(6-3-13-42)30(47)39-24(33(51)52)17-55-54-15-14-53-27(45)12-9-23(32(49)50)38-31(48)25-10-8-20(56-25)5-2-4-19-16-21-28(37-19)40-34(35)41-29(21)46/h8,10,13,16,18,22-24,36H,2-7,9,11-12,14-15,17H2,1H3,(H,38,48)(H,39,47)(H,43,44)(H,49,50)(H,51,52)(H4,35,37,40,41,46)
• InChIKey: IGJZVHPNJPOMIK-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 313.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (CID 137169909) 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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is CC(CCC(=O)O)NC(CCC=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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?

The InChIKey is IGJZVHPNJPOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O12S3/c1-18(7-11-26(43)44)36-22(6-3-13-42)30(47)39-24(33(51)52)17-55-54-15-14-53-27(45)12-9-23(32(49)50)38-31(48)25-10-8-20(56-25)5-2-4-19-16-21-28(37-19)40-34(35)41-29(21)46/h8,10,13,16,18,22-24,36H,2-7,9,11-12,14-15,17H2,1H3,(H,38,48)(H,39,47)(H,43,44)(H,49,50)(H,51,52)(H4,35,37,40,41,46).

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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 839.97 g/mol, XLogP of 1.72, 27 rotatable bonds, 9 hydrogen bond donors, and 15 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-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]ethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 137169909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).