(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide

C22H40N6O4 — CID 102333341

IUPAC(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCN1)NCCCCCCCCNC(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H40N6O4/c29-19(15-27-21(31)17-9-7-13-23-17)25-11-5-3-1-2-4-6-12-26-20(30)16-28-22(32)18-10-8-14-24-18/h17-18,23-24H,1-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t17-,18-/m0/s1
InChIKeyVTFHMZGSFHOFRT-ROUUACIJSA-N
MW452.60 g/mol
LogP-0.70
Rot. Bonds15

About (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 102333341) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide
PubChem CID102333341
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCN1)NCCCCCCCCNC(=O)CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H40N6O4/c29-19(15-27-21(31)17-9-7-13-23-17)25-11-5-3-1-2-4-6-12-26-20(30)16-28-22(32)18-10-8-14-24-18/h17-18,23-24H,1-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t17-,18-/m0/s1
InChIKeyVTFHMZGSFHOFRT-ROUUACIJSA-N
XLogP-0.70
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-(propylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119271449
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10419946
N-[2-oxo-2-(propylamino)ethyl]piperidine-2-carboxamide
CID 43516914
(2S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274176
N-[2-(cyclopropylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43419759
(2S)-N-[2-(2-methylpropylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 103796173
N-[2-(cyclopentylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 83620464
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
N-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-2-carboxamide;hydrochloride
CID 119274167
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 119863890
3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
CID 25008297
N-[2-(tert-butylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43419751

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide (CID 102333341) is (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide is O=C(CNC(=O)[C@@H]1CCCN1)NCCCCCCCCNC(=O)CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VTFHMZGSFHOFRT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40N6O4/c29-19(15-27-21(31)17-9-7-13-23-17)25-11-5-3-1-2-4-6-12-26-20(30)16-28-22(32)18-10-8-14-24-18/h17-18,23-24H,1-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of -0.70, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102333341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).