tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate

C24H28N4O6 — CID 164628984

IUPACtert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1
InChIKeyRTTFNCLHEGUOEO-SFHVURJKSA-N
MW468.51 g/mol
LogP0.98
Rot. Bonds7

About tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate

tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate (PubChem CID 164628984) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
PubChem CID164628984
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1
InChIKeyRTTFNCLHEGUOEO-SFHVURJKSA-N
XLogP0.98
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate with MolForge

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Related Compounds

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CID 129597835
Mdmb-chmica
CID 125181404
1-(1H-indol-3-yl)-2-morpholin-4-yl-2-oxoethanone
CID 1712511
Mmb-chmica
CID 125181392
methyl 2-(1-(cyclohexylmethyl)-1H-indole-3-carboxamido)-3,3-dimethylbutanoate
CID 129844472
5-Fluoro-AMB-PICA
CID 119058037
N-[2-[(2S)-2-[2-(cyclopropylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869962
N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869976
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164609663
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164611848
5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
CID 164618874
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164620467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate (CID 164628984) is tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The InChIKey is RTTFNCLHEGUOEO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate has a molecular weight of 468.51 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 164628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).