ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate

C30H43N3O7 — CID 167284742

IUPACethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)CCOCC(=O)OCC)cc1
InChIInChI=1S/C30H43N3O7/c1-8-21-12-14-22(15-13-21)19-31-26(35)23-11-10-17-33(23)27(36)25(32-28(37)40-29(3,4)5)30(6,7)16-18-38-20-24(34)39-9-2/h1,12-15,23,25H,9-11,16-20H2,2-7H3,(H,31,35)(H,32,37)/t23?,25-/m0/s1
InChIKeyQAGNHVYXDFISJQ-YNMFNDETSA-N
MW557.69 g/mol
LogP3.16
Rot. Bonds12

About ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate

ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate (PubChem CID 167284742) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate
PubChem CID167284742
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Nameethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)CCOCC(=O)OCC)cc1
InChIInChI=1S/C30H43N3O7/c1-8-21-12-14-22(15-13-21)19-31-26(35)23-11-10-17-33(23)27(36)25(32-28(37)40-29(3,4)5)30(6,7)16-18-38-20-24(34)39-9-2/h1,12-15,23,25H,9-11,16-20H2,2-7H3,(H,31,35)(H,32,37)/t23?,25-/m0/s1
InChIKeyQAGNHVYXDFISJQ-YNMFNDETSA-N
XLogP3.16
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167284606
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166459719
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142616493
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
tert-butyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70650177
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
tert-butyl N-[2-[3-[3-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170976437
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate?
The IUPAC name of ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate (CID 167284742) is ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate.
What is the SMILES notation for ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate?
The canonical SMILES for ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate is C#Cc1ccc(CNC(=O)C2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)CCOCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate?
The InChIKey is QAGNHVYXDFISJQ-YNMFNDETSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-8-21-12-14-22(15-13-21)19-31-26(35)23-11-10-17-33(23)27(36)25(32-28(37)40-29(3,4)5)30(6,7)16-18-38-20-24(34)39-9-2/h1,12-15,23,25H,9-11,16-20H2,2-7H3,(H,31,35)(H,32,37)/t23?,25-/m0/s1.
What are the key properties of ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate?
ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate has a molecular weight of 557.69 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate is sourced from PubChem (CID 167284742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).