3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

C31H38N4O6 — CID 3726743

IUPAC3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C31H38N4O6/c1-31(2,3)41-30(40)34-25(17-20-9-5-4-6-10-20)28(37)35-15-13-21(14-16-35)27(36)33-26(29(38)39)18-22-19-32-24-12-8-7-11-23(22)24/h4-12,19,21,25-26,32H,13-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39)
InChIKeyFFLUDEOXZBQHJV-UHFFFAOYSA-N
MW562.67 g/mol
LogP3.65
Rot. Bonds9

About 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 3726743) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID3726743
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Name3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C31H38N4O6/c1-31(2,3)41-30(40)34-25(17-20-9-5-4-6-10-20)28(37)35-15-13-21(14-16-35)27(36)33-26(29(38)39)18-22-19-32-24-12-8-7-11-23(22)24/h4-12,19,21,25-26,32H,13-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39)
InChIKeyFFLUDEOXZBQHJV-UHFFFAOYSA-N
XLogP3.65
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]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-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 52947529
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 3726743) is 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is FFLUDEOXZBQHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-31(2,3)41-30(40)34-25(17-20-9-5-4-6-10-20)28(37)35-15-13-21(14-16-35)27(36)33-26(29(38)39)18-22-19-32-24-12-8-7-11-23(22)24/h4-12,19,21,25-26,32H,13-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39).
What are the key properties of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 562.67 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 3726743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).