3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid

C31H27IN4O8 — CID 174210750

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid (PubChem CID 174210750) has the molecular formula C31H27IN4O8 and a molecular weight of 710.48 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 174210750
• Molecular Formula: C31H27IN4O8
• Molecular Weight: 710.48 g/mol
• Exact Mass: 710.09
• IUPAC Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid
• SMILES: COc1ccc(I)cc1-n1ccc(=O)n(CNC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1=O
• InChI: InChI=1S/C31H27IN4O8/c1-43-26-11-10-18(32)14-25(26)35-13-12-27(37)36(31(35)42)17-33-29(40)24(15-28(38)39)34-30(41)44-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-14,23-24H,15-17H2,1H3,(H,33,40)(H,34,41)(H,38,39)
• InChIKey: JQVXIAPHRZDRDY-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 157.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid (CID 174210750) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid is COc1ccc(I)cc1-n1ccc(=O)n(CNC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1=O.

What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is JQVXIAPHRZDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27IN4O8/c1-43-26-11-10-18(32)14-25(26)35-13-12-27(37)36(31(35)42)17-33-29(40)24(15-28(38)39)34-30(41)44-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-14,23-24H,15-17H2,1H3,(H,33,40)(H,34,41)(H,38,39).

What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid?

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 710.48 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174210750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).