2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid

C30H40N4O4 — CID 87715750

IUPAC2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C30H40N4O4/c1-21(2)18-26(28(35)32-15-14-31)38-20-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33-16-17-34(29(36)37)27(19-33)30(3,4)5/h6-13,21,26-27H,15-20H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyDBHZUUXBHGHLOA-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.14
Rot. Bonds9

About 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87715750) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
PubChem CID87715750
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C30H40N4O4/c1-21(2)18-26(28(35)32-15-14-31)38-20-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33-16-17-34(29(36)37)27(19-33)30(3,4)5/h6-13,21,26-27H,15-20H2,1-5H3,(H,32,35)(H,36,37)
InChIKeyDBHZUUXBHGHLOA-UHFFFAOYSA-N
XLogP5.14
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715449
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 22235980
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
CID 87953227
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
2-tert-butyl-4-naphthalen-1-ylpiperazine-1-carboxylic acid
CID 69091830
4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 172849087

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid (CID 87715750) is 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid is CC(C)CC(OCc1ccc(-c2ccc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is DBHZUUXBHGHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21(2)18-26(28(35)32-15-14-31)38-20-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33-16-17-34(29(36)37)27(19-33)30(3,4)5/h6-13,21,26-27H,15-20H2,1-5H3,(H,32,35)(H,36,37).
What are the key properties of 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 520.67 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87715750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).