1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid

C28H35N3O7 — CID 156786662

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C28H35N3O7/c1-27(2,3)38-26(36)31-16-14-28(15-17-31,24(33)34)30-23(32)18-22(21-12-8-5-9-13-21)29-25(35)37-19-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)
InChIKeyZDZWVWXENLFBQZ-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.01
Rot. Bonds8

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid (PubChem CID 156786662) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
PubChem CID156786662
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C28H35N3O7/c1-27(2,3)38-26(36)31-16-14-28(15-17-31,24(33)34)30-23(32)18-22(21-12-8-5-9-13-21)29-25(35)37-19-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)
InChIKeyZDZWVWXENLFBQZ-UHFFFAOYSA-N
XLogP4.01
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-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 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid (CID 156786662) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid?
The InChIKey is ZDZWVWXENLFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-27(2,3)38-26(36)31-16-14-28(15-17-31,24(33)34)30-23(32)18-22(21-12-8-5-9-13-21)29-25(35)37-19-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,29,35)(H,30,32)(H,33,34).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 156786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).