2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C40H43N7O9 — CID 10372990

About 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 10372990) has the molecular formula C40H43N7O9 and a molecular weight of 765.82 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
• PubChem CID: 10372990
• Molecular Formula: C40H43N7O9
• Molecular Weight: 765.82 g/mol
• Exact Mass: 765.31
• IUPAC Name: 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C40H43N7O9/c1-3-19-46-37-35(38(52)47(20-4-2)39(46)53)43-36(44-37)25-13-15-26(16-14-25)55-24-33(49)42-18-17-41-32(48)21-45(22-34(50)51)40(54)56-23-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-16,31H,3-4,17-24H2,1-2H3,(H,41,48)(H,42,49)(H,43,44)(H,50,51)
• InChIKey: AQBFFVBBFRVDCH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 206.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The IUPAC name of 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 10372990) is 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)nc2n(CCC)c1=O.

What is the InChIKey of 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The InChIKey is AQBFFVBBFRVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O9/c1-3-19-46-37-35(38(52)47(20-4-2)39(46)53)43-36(44-37)25-13-15-26(16-14-25)55-24-33(49)42-18-17-41-32(48)21-45(22-34(50)51)40(54)56-23-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-16,31H,3-4,17-24H2,1-2H3,(H,41,48)(H,42,49)(H,43,44)(H,50,51).

What are the key properties of 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 765.82 g/mol, XLogP of 3.32, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 10372990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).