3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

C56H66N6O12 — CID 157113322

IUPAC3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)COC(=O)NCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.O=C(O)CC(NC(=O)CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H31N3O6.C27H35N3O6/c33-26(12-7-17-30-29(37)38-20-21-8-3-1-4-9-21)31-19-27(34)32-25(18-28(35)36)24-15-13-23(14-16-24)22-10-5-2-6-11-22;1-27(2,3)18-36-26(35)28-15-7-10-23(31)29-17-24(32)30-22(16-25(33)34)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h1-6,8-11,13-16,25H,7,12,17-20H2,(H,30,37)(H,31,33)(H,32,34)(H,35,36);4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H,28,35)(H,29,31)(H,30,32)(H,33,34)
InChIKeyAHCHIUQTVKZCHP-UHFFFAOYSA-N
MW1015.17 g/mol
LogP7.46
Rot. Bonds25

About 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 157113322) has the molecular formula C56H66N6O12 and a molecular weight of 1015.17 g/mol. Its IUPAC name is 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID157113322
Molecular FormulaC56H66N6O12
Molecular Weight1015.17 g/mol
Exact Mass1014.47
IUPAC Name3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)COC(=O)NCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.O=C(O)CC(NC(=O)CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H31N3O6.C27H35N3O6/c33-26(12-7-17-30-29(37)38-20-21-8-3-1-4-9-21)31-19-27(34)32-25(18-28(35)36)24-15-13-23(14-16-24)22-10-5-2-6-11-22;1-27(2,3)18-36-26(35)28-15-7-10-23(31)29-17-24(32)30-22(16-25(33)34)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h1-6,8-11,13-16,25H,7,12,17-20H2,(H,30,37)(H,31,33)(H,32,34)(H,35,36);4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H,28,35)(H,29,31)(H,30,32)(H,33,34)
InChIKeyAHCHIUQTVKZCHP-UHFFFAOYSA-N
XLogP7.46
TPSA267.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.17
LogP ≤ 57.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic 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

3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate
CID 142177998
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
CID 55904718

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 157113322) is 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)COC(=O)NCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.O=C(O)CC(NC(=O)CNC(=O)CCCNC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is AHCHIUQTVKZCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6.C27H35N3O6/c33-26(12-7-17-30-29(37)38-20-21-8-3-1-4-9-21)31-19-27(34)32-25(18-28(35)36)24-15-13-23(14-16-24)22-10-5-2-6-11-22;1-27(2,3)18-36-26(35)28-15-7-10-23(31)29-17-24(32)30-22(16-25(33)34)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h1-6,8-11,13-16,25H,7,12,17-20H2,(H,30,37)(H,31,33)(H,32,34)(H,35,36);4-6,8-9,11-14,22H,7,10,15-18H2,1-3H3,(H,28,35)(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 1015.17 g/mol, XLogP of 7.46, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 157113322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).