1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide

C18H29N3O5S — CID 4967210

IUPAC1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H29N3O5S/c1-4-5-6-9-19-16(23)12-8-7-10-20(12)17(24)15-18(2,3)27(25,26)14-11-13(22)21(14)15/h12,14-15H,4-11H2,1-3H3,(H,19,23)
InChIKeyYSBSJUUVYIXOFH-UHFFFAOYSA-N
MW399.51 g/mol
LogP0.42
Rot. Bonds6

About 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide

1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide (PubChem CID 4967210) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide
PubChem CID4967210
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide
SMILESCCCCCNC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H29N3O5S/c1-4-5-6-9-19-16(23)12-8-7-10-20(12)17(24)15-18(2,3)27(25,26)14-11-13(22)21(14)15/h12,14-15H,4-11H2,1-3H3,(H,19,23)
InChIKeyYSBSJUUVYIXOFH-UHFFFAOYSA-N
XLogP0.42
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 143689897
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
CID 102288656
(2S)-1-(2-amino-2-methylpropanoyl)-N-butylpyrrolidine-2-carboxamide
CID 11658913
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide (CID 4967210) is 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide is CCCCCNC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C.
What is the InChIKey of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide?
The InChIKey is YSBSJUUVYIXOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-4-5-6-9-19-16(23)12-8-7-10-20(12)17(24)15-18(2,3)27(25,26)14-11-13(22)21(14)15/h12,14-15H,4-11H2,1-3H3,(H,19,23).
What are the key properties of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide?
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 4967210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).