4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid

C26H34N4O5 — CID 123261697

IUPAC4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCN(Cc1cccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)27-17-23(31)28(4)18-19-6-5-7-21(16-19)20-8-10-22(11-9-20)29-12-14-30(15-13-29)25(33)34/h5-11,16H,12-15,17-18H2,1-4H3,(H,27,32)(H,33,34)
InChIKeyZLMLQGOVSZZAQS-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.64
Rot. Bonds6

About 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid

4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 123261697) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
PubChem CID123261697
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCN(Cc1cccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)27-17-23(31)28(4)18-19-6-5-7-21(16-19)20-8-10-22(11-9-20)29-12-14-30(15-13-29)25(33)34/h5-11,16H,12-15,17-18H2,1-4H3,(H,27,32)(H,33,34)
InChIKeyZLMLQGOVSZZAQS-UHFFFAOYSA-N
XLogP3.64
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570674
tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571297
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70571052
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570646
tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70570517
tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570581
tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570561
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571430
tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70572200
tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70582790
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid (CID 123261697) is 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid is CN(Cc1cccc(-c2ccc(N3CCN(C(=O)O)CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is ZLMLQGOVSZZAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)27-17-23(31)28(4)18-19-6-5-7-21(16-19)20-8-10-22(11-9-20)29-12-14-30(15-13-29)25(33)34/h5-11,16H,12-15,17-18H2,1-4H3,(H,27,32)(H,33,34).
What are the key properties of 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid?
4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123261697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).