9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate

C38H38N2O5 — CID 142303114

IUPAC9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate
SMILESC[C@H](/C=C/CCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(CO)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38N2O5/c1-26(38(44)45-25-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)11-5-10-18-36(42)40-35(23-27-12-3-2-4-13-27)37(43)39-29-21-19-28(24-41)20-22-29/h2-9,11-17,19-22,26,34-35,41H,10,18,23-25H2,1H3,(H,39,43)(H,40,42)/b11-5+/t26-,35?/m1/s1
InChIKeyBYFYPWFLDCWODP-RWVKJZTOSA-N
MW602.73 g/mol
LogP6.17
Rot. Bonds13

About 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate

9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate (PubChem CID 142303114) has the molecular formula C38H38N2O5 and a molecular weight of 602.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate
PubChem CID142303114
Molecular FormulaC38H38N2O5
Molecular Weight602.73 g/mol
Exact Mass602.28
IUPAC Name9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate
SMILESC[C@H](/C=C/CCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(CO)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H38N2O5/c1-26(38(44)45-25-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)11-5-10-18-36(42)40-35(23-27-12-3-2-4-13-27)37(43)39-29-21-19-28(24-41)20-22-29/h2-9,11-17,19-22,26,34-35,41H,10,18,23-25H2,1H3,(H,39,43)(H,40,42)/b11-5+/t26-,35?/m1/s1
InChIKeyBYFYPWFLDCWODP-RWVKJZTOSA-N
XLogP6.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
(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-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
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
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate
CID 159398898

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate (CID 142303114) is 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate is C[C@H](/C=C/CCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(CO)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate?
The InChIKey is BYFYPWFLDCWODP-RWVKJZTOSA-N. The full InChI is InChI=1S/C38H38N2O5/c1-26(38(44)45-25-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)11-5-10-18-36(42)40-35(23-27-12-3-2-4-13-27)37(43)39-29-21-19-28(24-41)20-22-29/h2-9,11-17,19-22,26,34-35,41H,10,18,23-25H2,1H3,(H,39,43)(H,40,42)/b11-5+/t26-,35?/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate?
9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate has a molecular weight of 602.73 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (E,2R)-7-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-7-oxohept-3-enoate is sourced from PubChem (CID 142303114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).