9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate

C37H39NO5 — CID 69204346

IUPAC9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate
SMILESO=C(NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39NO5/c39-25-37(26-40,38-36(42)43-24-34-32-15-7-5-13-30(32)31-14-6-8-16-33(31)34)23-22-28-18-20-29(21-19-28)35(41)17-9-4-12-27-10-2-1-3-11-27/h1-3,5-8,10-11,13-16,18-21,34,39-40H,4,9,12,17,22-26H2,(H,38,42)
InChIKeyAWTPIVGRFLWPBB-UHFFFAOYSA-N
MW577.72 g/mol
LogP6.48
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate (PubChem CID 69204346) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate
PubChem CID69204346
Molecular FormulaC37H39NO5
Molecular Weight577.72 g/mol
Exact Mass577.28
IUPAC Name9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate
SMILESO=C(NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H39NO5/c39-25-37(26-40,38-36(42)43-24-34-32-15-7-5-13-30(32)31-14-6-8-16-33(31)34)23-22-28-18-20-29(21-19-28)35(41)17-9-4-12-27-10-2-1-3-11-27/h1-3,5-8,10-11,13-16,18-21,34,39-40H,4,9,12,17,22-26H2,(H,38,42)
InChIKeyAWTPIVGRFLWPBB-UHFFFAOYSA-N
XLogP6.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 15516680
2-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 103663910
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
CID 171702896
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
4-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]butanoic acid
CID 170835035

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate (CID 69204346) is 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate is O=C(NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate?
The InChIKey is AWTPIVGRFLWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO5/c39-25-37(26-40,38-36(42)43-24-34-32-15-7-5-13-30(32)31-14-6-8-16-33(31)34)23-22-28-18-20-29(21-19-28)35(41)17-9-4-12-27-10-2-1-3-11-27/h1-3,5-8,10-11,13-16,18-21,34,39-40H,4,9,12,17,22-26H2,(H,38,42).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate has a molecular weight of 577.72 g/mol, XLogP of 6.48, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 69204346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).