(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C21H33N3O5 — CID 11373162

IUPAC(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCC(=O)N1CCCCCC1
InChIInChI=1S/C21H33N3O5/c25-18(22-12-3-1-2-4-13-22)10-5-11-19(26)23-14-6-8-16(23)20(27)24-15-7-9-17(24)21(28)29/h16-17H,1-15H2,(H,28,29)/t16-,17-/m0/s1
InChIKeyCSYRIJPURZJABE-IRXDYDNUSA-N
MW407.51 g/mol
LogP1.63
Rot. Bonds6

About (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11373162) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11373162
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCC(=O)N1CCCCCC1
InChIInChI=1S/C21H33N3O5/c25-18(22-12-3-1-2-4-13-22)10-5-11-19(26)23-14-6-8-16(23)20(27)24-15-7-9-17(24)21(28)29/h16-17H,1-15H2,(H,28,29)/t16-,17-/m0/s1
InChIKeyCSYRIJPURZJABE-IRXDYDNUSA-N
XLogP1.63
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
(2S)-1-(1-butanoylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365358
1-decanoylazepane-2-carboxylic acid
CID 64558604
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
1-(4-cyclopentylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119356339
CID 160598111
CID 160598111
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 11373162) is (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCC(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CSYRIJPURZJABE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33N3O5/c25-18(22-12-3-1-2-4-13-22)10-5-11-19(26)23-14-6-8-16(23)20(27)24-15-7-9-17(24)21(28)29/h16-17H,1-15H2,(H,28,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11373162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).