1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide

C23H33N3O3 — CID 167284606

IUPAC1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)CCOCC)cc1
InChIInChI=1S/C23H33N3O3/c1-5-17-9-11-18(12-10-17)16-25-21(27)19-8-7-14-26(19)22(28)20(24)23(3,4)13-15-29-6-2/h1,9-12,19-20H,6-8,13-16,24H2,2-4H3,(H,25,27)
InChIKeyNTLXGNGMXKRXBR-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.06
Rot. Bonds9

About 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167284606) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167284606
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)CCOCC)cc1
InChIInChI=1S/C23H33N3O3/c1-5-17-9-11-18(12-10-17)16-25-21(27)19-8-7-14-26(19)22(28)20(24)23(3,4)13-15-29-6-2/h1,9-12,19-20H,6-8,13-16,24H2,2-4H3,(H,25,27)
InChIKeyNTLXGNGMXKRXBR-UHFFFAOYSA-N
XLogP2.06
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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
1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170613098
1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene
CID 170584258
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142597208
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166459719
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
CID 141284747

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167284606) is 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)CCOCC)cc1.
What is the InChIKey of 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NTLXGNGMXKRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-17-9-11-18(12-10-17)16-25-21(27)19-8-7-14-26(19)22(28)20(24)23(3,4)13-15-29-6-2/h1,9-12,19-20H,6-8,13-16,24H2,2-4H3,(H,25,27).
What are the key properties of 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-ethoxy-3,3-dimethylpentanoyl)-N-[(4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167284606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).