N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide

C27H35N5O5 — CID 67056889

IUPACN-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
SMILESNC(=O)[C@](O)(CNC(=O)c1ccc(OCC2CCNCC2)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N5O5/c28-26(35)27(36,32-16-14-31(15-17-32)25(34)22-4-2-1-3-5-22)19-30-24(33)21-6-8-23(9-7-21)37-18-20-10-12-29-13-11-20/h1-9,20,29,36H,10-19H2,(H2,28,35)(H,30,33)/t27-/m1/s1
InChIKeyXHDREVOUIYIGPF-HHHXNRCGSA-N
MW509.61 g/mol
LogP0.43
Rot. Bonds9

About N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide

N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide (PubChem CID 67056889) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
PubChem CID67056889
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC NameN-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
SMILESNC(=O)[C@](O)(CNC(=O)c1ccc(OCC2CCNCC2)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N5O5/c28-26(35)27(36,32-16-14-31(15-17-32)25(34)22-4-2-1-3-5-22)19-30-24(33)21-6-8-23(9-7-21)37-18-20-10-12-29-13-11-20/h1-9,20,29,36H,10-19H2,(H2,28,35)(H,30,33)/t27-/m1/s1
InChIKeyXHDREVOUIYIGPF-HHHXNRCGSA-N
XLogP0.43
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide with MolForge

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Related Compounds

N-[2-(4-benzoylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
CID 75600381
1-(4-benzoylpiperazin-1-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119683440
phenyl-[4-[4-[[(3S)-piperidin-3-yl]methoxy]phenyl]piperazin-1-yl]methanone
CID 68700958
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418066
carbonic acid;N-cyclohexyl-4-(piperidin-4-ylmethoxy)benzamide
CID 67802755
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
2-amino-1-[4-(piperidin-4-ylmethoxy)phenyl]ethanone
CID 170861083
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
4-[[4-(piperidin-4-ylmethoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67802753
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide?
The IUPAC name of N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide (CID 67056889) is N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide?
The canonical SMILES for N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide is NC(=O)[C@](O)(CNC(=O)c1ccc(OCC2CCNCC2)cc1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide?
The InChIKey is XHDREVOUIYIGPF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N5O5/c28-26(35)27(36,32-16-14-31(15-17-32)25(34)22-4-2-1-3-5-22)19-30-24(33)21-6-8-23(9-7-21)37-18-20-10-12-29-13-11-20/h1-9,20,29,36H,10-19H2,(H2,28,35)(H,30,33)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide?
N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide has a molecular weight of 509.61 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-amino-2-(4-benzoylpiperazin-1-yl)-2-hydroxy-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide is sourced from PubChem (CID 67056889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).