methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate

C26H31N5O5 — CID 130188161

IUPACmethyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc(C2CC2)on1)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N5O5/c1-35-26(34)23(29-24(32)21-13-22(36-30-21)15-6-7-15)16-8-10-31(11-9-16)25(33)19(27)12-17-14-28-20-5-3-2-4-18(17)20/h2-5,13-16,19,23,28H,6-12,27H2,1H3,(H,29,32)/t19-,23?/m0/s1
InChIKeyHRHOFJHWSIXUIM-HSTJUUNISA-N
MW493.56 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate

methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate (PubChem CID 130188161) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate
PubChem CID130188161
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Namemethyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate
SMILESCOC(=O)C(NC(=O)c1cc(C2CC2)on1)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N5O5/c1-35-26(34)23(29-24(32)21-13-22(36-30-21)15-6-7-15)16-8-10-31(11-9-16)25(33)19(27)12-17-14-28-20-5-3-2-4-18(17)20/h2-5,13-16,19,23,28H,6-12,27H2,1H3,(H,29,32)/t19-,23?/m0/s1
InChIKeyHRHOFJHWSIXUIM-HSTJUUNISA-N
XLogP2.11
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate with MolForge

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Related Compounds

N-[1-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188112
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate (CID 130188161) is methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate is COC(=O)C(NC(=O)c1cc(C2CC2)on1)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate?
The InChIKey is HRHOFJHWSIXUIM-HSTJUUNISA-N. The full InChI is InChI=1S/C26H31N5O5/c1-35-26(34)23(29-24(32)21-13-22(36-30-21)15-6-7-15)16-8-10-31(11-9-16)25(33)19(27)12-17-14-28-20-5-3-2-4-18(17)20/h2-5,13-16,19,23,28H,6-12,27H2,1H3,(H,29,32)/t19-,23?/m0/s1.
What are the key properties of methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate?
methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate has a molecular weight of 493.56 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetate is sourced from PubChem (CID 130188161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).