2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride

C28H32ClN5O4 — CID 118936218

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(NC(CCCN1CCN(c2ncccn2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N5O4.ClH/c34-26(35)25(11-5-14-32-15-17-33(18-16-32)27-29-12-6-13-30-27)31-28(36)37-19-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24;/h1-4,6-10,12-13,24-25H,5,11,14-19H2,(H,31,36)(H,34,35);1H
InChIKeyKTNWAUZEGXQRJY-UHFFFAOYSA-N
MW538.05 g/mol
LogP3.79
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride (PubChem CID 118936218) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
PubChem CID118936218
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(NC(CCCN1CCN(c2ncccn2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H31N5O4.ClH/c34-26(35)25(11-5-14-32-15-17-33(18-16-32)27-29-12-6-13-30-27)31-28(36)37-19-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24;/h1-4,6-10,12-13,24-25H,5,11,14-19H2,(H,31,36)(H,34,35);1H
InChIKeyKTNWAUZEGXQRJY-UHFFFAOYSA-N
XLogP3.79
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
CID 146584722
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride (CID 118936218) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride is Cl.O=C(NC(CCCN1CCN(c2ncccn2)CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride?
The InChIKey is KTNWAUZEGXQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.ClH/c34-26(35)25(11-5-14-32-15-17-33(18-16-32)27-29-12-6-13-30-27)31-28(36)37-19-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24;/h1-4,6-10,12-13,24-25H,5,11,14-19H2,(H,31,36)(H,34,35);1H.
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride has a molecular weight of 538.05 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride is sourced from PubChem (CID 118936218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).