3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide

About 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide

3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide (PubChem CID 58290419) has the molecular formula C25H29FN6O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name	3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
PubChem CID	58290419
Molecular Formula	C25H29FN6O6
Molecular Weight	528.54 g/mol
Exact Mass	528.21
IUPAC Name	3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
SMILES	[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N(C)CC(=O)N(C)C)c3)C2=O)cc1
InChI	InChI=1S/C25H29FN6O6/c1-30(2)19(33)13-31(3)24(36)15-10-16(26)12-18(11-15)32-8-9-38-21(25(32)37)20(34)23(35)29-17-6-4-14(5-7-17)22(27)28/h4-7,10-12,20-21,34H,8-9,13H2,1-3H3,(H3,27,28)(H,29,35)/t20-,21-/m1/s1
InChIKey	RUKBHNFOEZJSPI-NHCUHLMSSA-N
XLogP	0.00
TPSA	169.36 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide?

The IUPAC name of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide (CID 58290419) is 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide.

What is the SMILES notation for 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide?

The canonical SMILES for 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N(C)CC(=O)N(C)C)c3)C2=O)cc1.

What is the InChIKey of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide?

The InChIKey is RUKBHNFOEZJSPI-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H29FN6O6/c1-30(2)19(33)13-31(3)24(36)15-10-16(26)12-18(11-15)32-8-9-38-21(25(32)37)20(34)23(35)29-17-6-4-14(5-7-17)22(27)28/h4-7,10-12,20-21,34H,8-9,13H2,1-3H3,(H3,27,28)(H,29,35)/t20-,21-/m1/s1.

What are the key properties of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide?

3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide has a molecular weight of 528.54 g/mol, XLogP of 0.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 58290419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).