tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H29N3O5 — CID 101439832

IUPACtert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-11-7-10-18(25)19(26)24-17(20(27)29-4)12-14-13-23-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18,23H,7,10-12H2,1-4H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyRQZPWRVTWPOIPV-ROUUACIJSA-N
MW415.49 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 101439832) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID101439832
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-11-7-10-18(25)19(26)24-17(20(27)29-4)12-14-13-23-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18,23H,7,10-12H2,1-4H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyRQZPWRVTWPOIPV-ROUUACIJSA-N
XLogP2.77
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
CID 102276069
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 68801617
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 91977788
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 101439832) is tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RQZPWRVTWPOIPV-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-11-7-10-18(25)19(26)24-17(20(27)29-4)12-14-13-23-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18,23H,7,10-12H2,1-4H3,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101439832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).