3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C40H61N9O10S — CID 155015154

About 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 155015154) has the molecular formula C40H61N9O10S and a molecular weight of 860.05 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 155015154
• Molecular Formula: C40H61N9O10S
• Molecular Weight: 860.05 g/mol
• Exact Mass: 859.43
• IUPAC Name: 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCNC(=O)C(CC(=O)O)SCC(N)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C40H61N9O10S/c1-3-4-5-10-43-37-36-31(45-40(42)46-37)8-12-49(36)26-29-7-6-28(23-32(29)56-2)25-47-13-15-48(16-14-47)34(50)9-17-57-19-21-59-22-20-58-18-11-44-38(53)33(24-35(51)52)60-27-30(41)39(54)55/h6-8,12,23,30,33H,3-5,9-11,13-22,24-27,41H2,1-2H3,(H,44,53)(H,51,52)(H,54,55)(H3,42,43,45,46)
• InChIKey: CIAYWMVKRQSKKJ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 258.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.05
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 155015154) is 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCNC(=O)C(CC(=O)O)SCC(N)C(=O)O)CC4)cc3OC)c12.

What is the InChIKey of 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is CIAYWMVKRQSKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N9O10S/c1-3-4-5-10-43-37-36-31(45-40(42)46-37)8-12-49(36)26-29-7-6-28(23-32(29)56-2)25-47-13-15-48(16-14-47)34(50)9-17-57-19-21-59-22-20-58-18-11-44-38(53)33(24-35(51)52)60-27-30(41)39(54)55/h6-8,12,23,30,33H,3-5,9-11,13-22,24-27,41H2,1-2H3,(H,44,53)(H,51,52)(H,54,55)(H3,42,43,45,46).

What are the key properties of 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 860.05 g/mol, XLogP of 1.86, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155015154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).