2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C22H28N4O4 — CID 54141238

IUPAC2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC(=O)O)cc2c1
InChIInChI=1S/C22H28N4O4/c23-21(24)14-5-8-19-15(11-14)12-17(30-19)7-6-16-3-1-10-26(16)22(29)18-4-2-9-25(18)13-20(27)28/h5,8,11-12,16,18H,1-4,6-7,9-10,13H2,(H3,23,24)(H,27,28)/t16-,18+/m0/s1
InChIKeyOBGHSFYKZHHNCY-FUHWJXTLSA-N
MW412.49 g/mol
LogP2.19
Rot. Bonds7

About 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 54141238) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID54141238
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC(=O)O)cc2c1
InChIInChI=1S/C22H28N4O4/c23-21(24)14-5-8-19-15(11-14)12-17(30-19)7-6-16-3-1-10-26(16)22(29)18-4-2-9-25(18)13-20(27)28/h5,8,11-12,16,18H,1-4,6-7,9-10,13H2,(H3,23,24)(H,27,28)/t16-,18+/m0/s1
InChIKeyOBGHSFYKZHHNCY-FUHWJXTLSA-N
XLogP2.19
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 54141238) is 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc2oc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC(=O)O)cc2c1.
What is the InChIKey of 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is OBGHSFYKZHHNCY-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-21(24)14-5-8-19-15(11-14)12-17(30-19)7-6-16-3-1-10-26(16)22(29)18-4-2-9-25(18)13-20(27)28/h5,8,11-12,16,18H,1-4,6-7,9-10,13H2,(H3,23,24)(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 412.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2S)-2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 54141238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).