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

C25H34N4O6 — CID 3535346

IUPAC3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C25H34N4O6/c1-15(27-24(34)35-25(2,3)4)22(31)29-11-9-16(10-12-29)21(30)28-20(23(32)33)13-17-14-26-19-8-6-5-7-18(17)19/h5-8,14-16,20,26H,9-13H2,1-4H3,(H,27,34)(H,28,30)(H,32,33)
InChIKeyBNSYMYAJEYRTLS-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.43
Rot. Bonds7

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

3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 3535346) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID3535346
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C25H34N4O6/c1-15(27-24(34)35-25(2,3)4)22(31)29-11-9-16(10-12-29)21(30)28-20(23(32)33)13-17-14-26-19-8-6-5-7-18(17)19/h5-8,14-16,20,26H,9-13H2,1-4H3,(H,27,34)(H,28,30)(H,32,33)
InChIKeyBNSYMYAJEYRTLS-UHFFFAOYSA-N
XLogP2.43
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
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
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid
CID 4594562
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
(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-(thiane-4-carbonylamino)propanoic acid
CID 120519001

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 3535346) is 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid is CC(NC(=O)OC(C)(C)C)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]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is BNSYMYAJEYRTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-15(27-24(34)35-25(2,3)4)22(31)29-11-9-16(10-12-29)21(30)28-20(23(32)33)13-17-14-26-19-8-6-5-7-18(17)19/h5-8,14-16,20,26H,9-13H2,1-4H3,(H,27,34)(H,28,30)(H,32,33).
What are the key properties of 3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 2.43, 7 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]propanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 3535346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).