(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C25H26FN5O7 — CID 50997353

IUPAC(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCC[C@H]4C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H26FN5O7/c26-15-10-14(23(34)31-7-1-2-18(31)25(36)37)11-17(12-15)30-8-9-38-20(24(30)35)19(32)22(33)29-16-5-3-13(4-6-16)21(27)28/h3-6,10-12,18-20,32H,1-2,7-9H2,(H3,27,28)(H,29,33)(H,36,37)/t18-,19+,20+/m0/s1
InChIKeyBHIZEXBLICKYKC-XUVXKRRUSA-N
MW527.51 g/mol
LogP0.53
Rot. Bonds7

About (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 50997353) has the molecular formula C25H26FN5O7 and a molecular weight of 527.51 g/mol. Its IUPAC name is (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID50997353
Molecular FormulaC25H26FN5O7
Molecular Weight527.51 g/mol
Exact Mass527.18
IUPAC Name(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCC[C@H]4C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H26FN5O7/c26-15-10-14(23(34)31-7-1-2-18(31)25(36)37)11-17(12-15)30-8-9-38-20(24(30)35)19(32)22(33)29-16-5-3-13(4-6-16)21(27)28/h3-6,10-12,18-20,32H,1-2,7-9H2,(H3,27,28)(H,29,33)(H,36,37)/t18-,19+,20+/m0/s1
InChIKeyBHIZEXBLICKYKC-XUVXKRRUSA-N
XLogP0.53
TPSA186.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 50997353) is (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCC[C@H]4C(=O)O)c3)C2=O)cc1.
What is the InChIKey of (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BHIZEXBLICKYKC-XUVXKRRUSA-N. The full InChI is InChI=1S/C25H26FN5O7/c26-15-10-14(23(34)31-7-1-2-18(31)25(36)37)11-17(12-15)30-8-9-38-20(24(30)35)19(32)22(33)29-16-5-3-13(4-6-16)21(27)28/h3-6,10-12,18-20,32H,1-2,7-9H2,(H3,27,28)(H,29,33)(H,36,37)/t18-,19+,20+/m0/s1.
What are the key properties of (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 527.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 50997353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).