tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate

C28H40N4O6 — CID 167841899

IUPACtert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(C(C(=O)OC(C)(C)C)C(C)C)C1=O)c1ccccc1
InChIInChI=1S/C28H40N4O6/c1-17(2)23(27(37)38-28(4,5)6)32-16-14-20(25(32)35)30-24(34)21-13-10-15-31(21)26(36)22(29-18(3)33)19-11-8-7-9-12-19/h7-9,11-12,17,20-23H,10,13-16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyWQHYVSAXBGEWAL-UHFFFAOYSA-N
MW528.65 g/mol
LogP1.94
Rot. Bonds8

About tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate

tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 167841899) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate
PubChem CID167841899
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(C(C(=O)OC(C)(C)C)C(C)C)C1=O)c1ccccc1
InChIInChI=1S/C28H40N4O6/c1-17(2)23(27(37)38-28(4,5)6)32-16-14-20(25(32)35)30-24(34)21-13-10-15-31(21)26(36)22(29-18(3)33)19-11-8-7-9-12-19/h7-9,11-12,17,20-23H,10,13-16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyWQHYVSAXBGEWAL-UHFFFAOYSA-N
XLogP1.94
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132600130
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 22489549
methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 54322299
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate (CID 167841899) is tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate is CC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(C(C(=O)OC(C)(C)C)C(C)C)C1=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate?
The InChIKey is WQHYVSAXBGEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-17(2)23(27(37)38-28(4,5)6)32-16-14-20(25(32)35)30-24(34)21-13-10-15-31(21)26(36)22(29-18(3)33)19-11-8-7-9-12-19/h7-9,11-12,17,20-23H,10,13-16H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate?
tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 528.65 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[1-(2-acetamido-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 167841899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).