6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C35H37N3O6 — CID 101017481

IUPAC6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCc1cn(CCCCCCOC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C35H37N3O6/c1-24-22-38(34(41)37-32(24)39)19-11-2-3-12-20-43-33(40)31(21-25-13-5-4-6-14-25)36-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,22,30-31H,2-3,11-12,19-21,23H2,1H3,(H,36,42)(H,37,39,41)/t31-/m0/s1
InChIKeyYABHCXXJBJNHCM-HKBQPEDESA-N
MW595.70 g/mol
LogP5.10
Rot. Bonds13

About 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 101017481) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID101017481
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Name6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCc1cn(CCCCCCOC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C35H37N3O6/c1-24-22-38(34(41)37-32(24)39)19-11-2-3-12-20-43-33(40)31(21-25-13-5-4-6-14-25)36-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,22,30-31H,2-3,11-12,19-21,23H2,1H3,(H,36,42)(H,37,39,41)/t31-/m0/s1
InChIKeyYABHCXXJBJNHCM-HKBQPEDESA-N
XLogP5.10
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 46898630
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 44890403
(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 101249158
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (CID 101017481) is 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is Cc1cn(CCCCCCOC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is YABHCXXJBJNHCM-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37N3O6/c1-24-22-38(34(41)37-32(24)39)19-11-2-3-12-20-43-33(40)31(21-25-13-5-4-6-14-25)36-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,22,30-31H,2-3,11-12,19-21,23H2,1H3,(H,36,42)(H,37,39,41)/t31-/m0/s1.
What are the key properties of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 595.70 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 101017481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).