methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C30H41N5O5 — CID 45361718

IUPACmethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C30H41N5O5/c1-40-30(39)25(17-22-18-32-24-10-6-5-9-23(22)24)33-27(36)26-19-34(28(37)21-11-13-31-14-12-21)15-16-35(26)29(38)20-7-3-2-4-8-20/h5-6,9-10,18,20-21,25-26,31-32H,2-4,7-8,11-17,19H2,1H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyAUUGWJSQQQSEQA-CLJLJLNGSA-N
MW551.69 g/mol
LogP1.99
Rot. Bonds7

About methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 45361718) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID45361718
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Namemethyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C30H41N5O5/c1-40-30(39)25(17-22-18-32-24-10-6-5-9-23(22)24)33-27(36)26-19-34(28(37)21-11-13-31-14-12-21)15-16-35(26)29(38)20-7-3-2-4-8-20/h5-6,9-10,18,20-21,25-26,31-32H,2-4,7-8,11-17,19H2,1H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyAUUGWJSQQQSEQA-CLJLJLNGSA-N
XLogP1.99
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

3-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 74451567
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7127856
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
(2R)-2-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
CID 7165032
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
CID 55938302
(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 7165019
methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7049235
2-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-N-cyclohexyl-4-[4-(dimethylamino)benzoyl]piperazine-1,2-dicarboxamide
CID 75112118
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 45361718) is methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is AUUGWJSQQQSEQA-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-40-30(39)25(17-22-18-32-24-10-6-5-9-23(22)24)33-27(36)26-19-34(28(37)21-11-13-31-14-12-21)15-16-35(26)29(38)20-7-3-2-4-8-20/h5-6,9-10,18,20-21,25-26,31-32H,2-4,7-8,11-17,19H2,1H3,(H,33,36)/t25-,26-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 551.69 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 45361718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).