2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

C35H43N5O9 — CID 155982377

About 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 155982377) has the molecular formula C35H43N5O9 and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
• PubChem CID: 155982377
• Molecular Formula: C35H43N5O9
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.31
• IUPAC Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
• SMILES: Cc1cn(CC(=O)N(CC(=O)O)C[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H43N5O9/c1-22-17-40(32(45)38-31(22)44)19-29(41)39(20-30(42)43)18-23(11-9-10-16-36-33(46)49-35(2,3)4)37-34(47)48-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-8,12-15,17,23,28H,9-11,16,18-21H2,1-4H3,(H,36,46)(H,37,47)(H,42,43)(H,38,44,45)/t23-/m0/s1
• InChIKey: LFPAFFIWPKPFCP-QHCPKHFHSA-N
• XLogP: 3.36
• TPSA: 189.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 155982377) is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)C[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

The InChIKey is LFPAFFIWPKPFCP-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H43N5O9/c1-22-17-40(32(45)38-31(22)44)19-29(41)39(20-30(42)43)18-23(11-9-10-16-36-33(46)49-35(2,3)4)37-34(47)48-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-8,12-15,17,23,28H,9-11,16,18-21H2,1-4H3,(H,36,46)(H,37,47)(H,42,43)(H,38,44,45)/t23-/m0/s1.

What are the key properties of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 677.76 g/mol, XLogP of 3.36, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 155982377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).