2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

C47H44N8O11 — CID 101177699

About 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 101177699) has the molecular formula C47H44N8O11 and a molecular weight of 896.91 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
• PubChem CID: 101177699
• Molecular Formula: C47H44N8O11
• Molecular Weight: 896.91 g/mol
• Exact Mass: 896.31
• IUPAC Name: 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
• SMILES: Cc1cn(CC(=O)N(CC(=O)O)Cc2ccccc2NC(=O)CN(Cc2ccccc2NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C47H44N8O11/c1-28-19-54(45(63)50-43(28)61)24-40(57)52(21-31-12-4-10-18-38(31)49-47(65)66-27-36-34-15-7-5-13-32(34)33-14-6-8-16-35(33)36)23-39(56)48-37-17-9-3-11-30(37)22-53(26-42(59)60)41(58)25-55-20-29(2)44(62)51-46(55)64/h3-20,36H,21-27H2,1-2H3,(H,48,56)(H,49,65)(H,59,60)(H,50,61,63)(H,51,62,64)
• InChIKey: FNAURDVZVWACID-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 255.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.91
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 101177699) is 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)Cc2ccccc2NC(=O)CN(Cc2ccccc2NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The InChIKey is FNAURDVZVWACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N8O11/c1-28-19-54(45(63)50-43(28)61)24-40(57)52(21-31-12-4-10-18-38(31)49-47(65)66-27-36-34-15-7-5-13-32(34)33-14-6-8-16-35(33)36)23-39(56)48-37-17-9-3-11-30(37)22-53(26-42(59)60)41(58)25-55-20-29(2)44(62)51-46(55)64/h3-20,36H,21-27H2,1-2H3,(H,48,56)(H,49,65)(H,59,60)(H,50,61,63)(H,51,62,64).

What are the key properties of 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 896.91 g/mol, XLogP of 3.15, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 101177699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).