tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate

C25H35N5O4 — CID 16746556

IUPACtert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35N5O4/c1-17(2)15-19(24(33)34-25(3,4)5)28-22(31)20-21(27-16-26-20)23(32)30-13-11-29(12-14-30)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,26,27)(H,28,31)/t19-/m0/s1
InChIKeyPKEOPJVEFFIGSA-IBGZPJMESA-N
MW469.59 g/mol
LogP2.86
Rot. Bonds7

About tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate

tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate (PubChem CID 16746556) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
PubChem CID16746556
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35N5O4/c1-17(2)15-19(24(33)34-25(3,4)5)28-22(31)20-21(27-16-26-20)23(32)30-13-11-29(12-14-30)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,26,27)(H,28,31)/t19-/m0/s1
InChIKeyPKEOPJVEFFIGSA-IBGZPJMESA-N
XLogP2.86
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 146674477
N-(4-methoxyphenyl)-5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carboxamide
CID 16746608
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
CID 24860308
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 42628363
4-(4-phenylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109043114
tert-butyl (2S)-6-amino-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
CID 42601376
N-(2,2-dimethylpropyl)-5-(4-ethylpiperazine-1-carbonyl)-1H-imidazole-4-carboxamide
CID 46264373
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone
CID 11383785

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate (CID 16746556) is tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The InChIKey is PKEOPJVEFFIGSA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17(2)15-19(24(33)34-25(3,4)5)28-22(31)20-21(27-16-26-20)23(32)30-13-11-29(12-14-30)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,26,27)(H,28,31)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate has a molecular weight of 469.59 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 16746556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).