methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate

C25H34N3O3+ — CID 7646734

IUPACmethyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C25H33N3O3/c1-4-19(2)22(24(29)31-3)26-25(30)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)/p+1/t19-,22-/m0/s1
InChIKeyPOHILCHOFCRIBO-UGKGYDQZSA-O
MW424.57 g/mol
LogP2.27
Rot. Bonds7

About methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate

methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate (PubChem CID 7646734) has the molecular formula C25H34N3O3+ and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
PubChem CID7646734
Molecular FormulaC25H34N3O3+
Molecular Weight424.57 g/mol
Exact Mass424.26
IUPAC Namemethyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C25H33N3O3/c1-4-19(2)22(24(29)31-3)26-25(30)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)/p+1/t19-,22-/m0/s1
InChIKeyPOHILCHOFCRIBO-UGKGYDQZSA-O
XLogP2.27
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 51819746
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
4-benzhydryl-N-[(2R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]piperazine-1-carboxamide
CID 133269505
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597260

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate (CID 7646734) is methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate?
The InChIKey is POHILCHOFCRIBO-UGKGYDQZSA-O. The full InChI is InChI=1S/C25H33N3O3/c1-4-19(2)22(24(29)31-3)26-25(30)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)/p+1/t19-,22-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate?
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate has a molecular weight of 424.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 7646734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).