9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H37N3O5 — CID 144789405

IUPAC9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C36H37N3O5/c1-2-10-32(34(41)37-26-19-17-25(22-40)18-20-26)38-35(42)33(21-24-11-4-3-5-12-24)39-36(43)44-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-20,31-33,40H,2,10,21-23H2,1H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyGLGKFHHASPTXJC-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.55
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 144789405) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID144789405
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C36H37N3O5/c1-2-10-32(34(41)37-26-19-17-25(22-40)18-20-26)38-35(42)33(21-24-11-4-3-5-12-24)39-36(43)44-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-20,31-33,40H,2,10,21-23H2,1H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyGLGKFHHASPTXJC-UHFFFAOYSA-N
XLogP5.55
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
CID 170114085
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10795782
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 86718856

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 144789405) is 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCC(NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GLGKFHHASPTXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-2-10-32(34(41)37-26-19-17-25(22-40)18-20-26)38-35(42)33(21-24-11-4-3-5-12-24)39-36(43)44-23-31-29-15-8-6-13-27(29)28-14-7-9-16-30(28)31/h3-9,11-20,31-33,40H,2,10,21-23H2,1H3,(H,37,41)(H,38,42)(H,39,43).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 144789405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).