(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid

C21H20N4O5 — CID 68981094

IUPAC(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](c2nc3ccccc3[nH]2)N(C(=O)O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N4O5/c26-20(12-5-6-17-18(9-12)30-8-7-29-17)22-13-10-16(25(11-13)21(27)28)19-23-14-3-1-2-4-15(14)24-19/h1-6,9,13,16H,7-8,10-11H2,(H,22,26)(H,23,24)(H,27,28)/t13-,16-/m0/s1
InChIKeyBMTXQLIZHPRLSX-BBRMVZONSA-N
MW408.41 g/mol
LogP2.56
Rot. Bonds3

About (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid

(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 68981094) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID68981094
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](c2nc3ccccc3[nH]2)N(C(=O)O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N4O5/c26-20(12-5-6-17-18(9-12)30-8-7-29-17)22-13-10-16(25(11-13)21(27)28)19-23-14-3-1-2-4-15(14)24-19/h1-6,9,13,16H,7-8,10-11H2,(H,22,26)(H,23,24)(H,27,28)/t13-,16-/m0/s1
InChIKeyBMTXQLIZHPRLSX-BBRMVZONSA-N
XLogP2.56
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 68725643
N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 76559603
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
CID 87495629
2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 149217602
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid (CID 68981094) is (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid is O=C(N[C@H]1C[C@@H](c2nc3ccccc3[nH]2)N(C(=O)O)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is BMTXQLIZHPRLSX-BBRMVZONSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-20(12-5-6-17-18(9-12)30-8-7-29-17)22-13-10-16(25(11-13)21(27)28)19-23-14-3-1-2-4-15(14)24-19/h1-6,9,13,16H,7-8,10-11H2,(H,22,26)(H,23,24)(H,27,28)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68981094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).