(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide

C15H29N5O3 — CID 102288656

IUPAC(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)NNC(=O)[C@@H]1CCCN1C(=O)NCCCC
InChIInChI=1S/C15H29N5O3/c1-3-5-9-16-14(22)19-18-13(21)12-8-7-11-20(12)15(23)17-10-6-4-2/h12H,3-11H2,1-2H3,(H,17,23)(H,18,21)(H2,16,19,22)/t12-/m0/s1
InChIKeyCSKLDEGXMCDXHM-LBPRGKRZSA-N
MW327.43 g/mol
LogP1.09
Rot. Bonds7

About (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide

(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide (PubChem CID 102288656) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
PubChem CID102288656
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Name(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)NNC(=O)[C@@H]1CCCN1C(=O)NCCCC
InChIInChI=1S/C15H29N5O3/c1-3-5-9-16-14(22)19-18-13(21)12-8-7-11-20(12)15(23)17-10-6-4-2/h12H,3-11H2,1-2H3,(H,17,23)(H,18,21)(H2,16,19,22)/t12-/m0/s1
InChIKeyCSKLDEGXMCDXHM-LBPRGKRZSA-N
XLogP1.09
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 143689897
methyl (2R)-1-(butylcarbamoyl)piperidine-2-carboxylate
CID 115536152
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 42702590
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2R)-1-(3-propoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 82943085
(2S)-1-(2-amino-2-methylpropanoyl)-N-butylpyrrolidine-2-carboxamide
CID 11658913
1-(2-aminobutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 22451228
(2R)-1-[4-(dimethylamino)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922567
(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide (CID 102288656) is (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide is CCCCNC(=O)NNC(=O)[C@@H]1CCCN1C(=O)NCCCC.
What is the InChIKey of (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide?
The InChIKey is CSKLDEGXMCDXHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-3-5-9-16-14(22)19-18-13(21)12-8-7-11-20(12)15(23)17-10-6-4-2/h12H,3-11H2,1-2H3,(H,17,23)(H,18,21)(H2,16,19,22)/t12-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide?
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 102288656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).