4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C30H31N3O5 — CID 73119497

IUPAC4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N3O5/c34-28(35)18-27(29(36)33-16-14-32(15-17-33)19-21-8-2-1-3-9-21)31-30(37)38-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,31,37)(H,34,35)
InChIKeyYBQRBLFWLBNLNM-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.71
Rot. Bonds8

About 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 73119497) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID73119497
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N3O5/c34-28(35)18-27(29(36)33-16-14-32(15-17-33)19-21-8-2-1-3-9-21)31-30(37)38-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,31,37)(H,34,35)
InChIKeyYBQRBLFWLBNLNM-UHFFFAOYSA-N
XLogP3.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
CID 160719751
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 178191626
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
CID 154618225
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
CID 165459164
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 73119497) is 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is YBQRBLFWLBNLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c34-28(35)18-27(29(36)33-16-14-32(15-17-33)19-21-8-2-1-3-9-21)31-30(37)38-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,31,37)(H,34,35).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 513.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 73119497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).