N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

C21H38N4O5 — CID 23848354

IUPACN-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC2CCCO2)C(=O)CC(C)(C)C)CC1C(=O)NCCN
InChIInChI=1S/C21H38N4O5/c1-21(2,3)11-18(26)24(13-16-6-5-9-30-16)15-10-17(20(28)23-8-7-22)25(12-15)19(27)14-29-4/h15-17H,5-14,22H2,1-4H3,(H,23,28)
InChIKeyXYPHFSGDPQDNCA-UHFFFAOYSA-N
MW426.56 g/mol
LogP0.12
Rot. Bonds9

About N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 23848354) has the molecular formula C21H38N4O5 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
PubChem CID23848354
Molecular FormulaC21H38N4O5
Molecular Weight426.56 g/mol
Exact Mass426.28
IUPAC NameN-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC2CCCO2)C(=O)CC(C)(C)C)CC1C(=O)NCCN
InChIInChI=1S/C21H38N4O5/c1-21(2,3)11-18(26)24(13-16-6-5-9-30-16)15-10-17(20(28)23-8-7-22)25(12-15)19(27)14-29-4/h15-17H,5-14,22H2,1-4H3,(H,23,28)
InChIKeyXYPHFSGDPQDNCA-UHFFFAOYSA-N
XLogP0.12
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-aminoethyl)-4-[benzyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23827261
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23768567
6-amino-N-ethyl-4,4-dimethyl-N-(oxolan-2-ylmethyl)hexanamide
CID 65292320
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23738120
3-amino-N-(4-methylcyclohexyl)-N-(oxolan-2-ylmethyl)propanamide
CID 119336162
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 23881678
3-amino-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 64677009
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23994933
N-(2-aminoethyl)-N-cyclopentyl-3,3-dimethylbutanamide
CID 63755164

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (CID 23848354) is N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(CC2CCCO2)C(=O)CC(C)(C)C)CC1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XYPHFSGDPQDNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O5/c1-21(2,3)11-18(26)24(13-16-6-5-9-30-16)15-10-17(20(28)23-8-7-22)25(12-15)19(27)14-29-4/h15-17H,5-14,22H2,1-4H3,(H,23,28).
What are the key properties of N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23848354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).