3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)

C140H142F4N32O39 — CID 159055179

IUPAC3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)
SMILESO=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C)cc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(F)nc3F)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccccc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccnc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cnc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C22H25N5O5.2C20H22N4O4.C19H20N4O4.2C18H17F2N5O4.C18H19N5O4.5CO2/c1-26(2)21(30)14-4-3-5-16(12-14)27-10-11-32-18(22(27)31)17(28)20(29)25-15-8-6-13(7-9-15)19(23)24;1-12-2-8-15(9-3-12)24-10-11-28-17(20(24)27)16(25)19(26)23-14-6-4-13(5-7-14)18(21)22;1-12-3-2-4-15(11-12)24-9-10-28-17(20(24)27)16(25)19(26)23-14-7-5-13(6-8-14)18(21)22;20-17(21)12-6-8-13(9-7-12)22-18(25)15(24)16-19(26)23(10-11-27-16)14-4-2-1-3-5-14;19-12-7-11(8-23-15(12)20)25-5-6-29-14(18(25)28)13(26)17(27)24-10-3-1-9(2-4-10)16(21)22;19-12-6-5-11(15(20)24-12)25-7-8-29-14(18(25)28)13(26)17(27)23-10-3-1-9(2-4-10)16(21)22;19-16(20)11-3-5-12(6-4-11)22-17(25)14(24)15-18(26)23(8-9-27-15)13-2-1-7-21-10-13;5*2-1-3/h3-9,12,17-18,28H,10-11H2,1-2H3,(H3,23,24)(H,25,29);2-9,16-17,25H,10-11H2,1H3,(H3,21,22)(H,23,26);2-8,11,16-17,25H,9-10H2,1H3,(H3,21,22)(H,23,26);1-9,15-16,24H,10-11H2,(H3,20,21)(H,22,25);1-4,7-8,13-14,26H,5-6H2,(H3,21,22)(H,24,27);1-6,13-14,26H,7-8H2,(H3,21,22)(H,23,27);1-7,10,14-15,24H,8-9H2,(H3,19,20)(H,22,25);;;;;/t17-,18-;2*16-,17-;15-,16-;2*13-,14-;14-,15-;;;;;/m1111111...../s1
InChIKeyJXTODBYBGBDJIW-OJCXMOKYSA-N
MW2972.85 g/mol
LogP1.06
Rot. Bonds36

About 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)

3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) (PubChem CID 159055179) has the molecular formula C140H142F4N32O39 and a molecular weight of 2972.85 g/mol. Its IUPAC name is 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide).

Molecular Properties

Compound Name3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)
PubChem CID159055179
Molecular FormulaC140H142F4N32O39
Molecular Weight2972.85 g/mol
Exact Mass2971.00
IUPAC Name3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)
SMILESO=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C)cc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(F)nc3F)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccccc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccnc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cnc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C22H25N5O5.2C20H22N4O4.C19H20N4O4.2C18H17F2N5O4.C18H19N5O4.5CO2/c1-26(2)21(30)14-4-3-5-16(12-14)27-10-11-32-18(22(27)31)17(28)20(29)25-15-8-6-13(7-9-15)19(23)24;1-12-2-8-15(9-3-12)24-10-11-28-17(20(24)27)16(25)19(26)23-14-6-4-13(5-7-14)18(21)22;1-12-3-2-4-15(11-12)24-9-10-28-17(20(24)27)16(25)19(26)23-14-7-5-13(6-8-14)18(21)22;20-17(21)12-6-8-13(9-7-12)22-18(25)15(24)16-19(26)23(10-11-27-16)14-4-2-1-3-5-14;19-12-7-11(8-23-15(12)20)25-5-6-29-14(18(25)28)13(26)17(27)24-10-3-1-9(2-4-10)16(21)22;19-12-6-5-11(15(20)24-12)25-7-8-29-14(18(25)28)13(26)17(27)23-10-3-1-9(2-4-10)16(21)22;19-16(20)11-3-5-12(6-4-11)22-17(25)14(24)15-18(26)23(8-9-27-15)13-2-1-7-21-10-13;5*2-1-3/h3-9,12,17-18,28H,10-11H2,1-2H3,(H3,23,24)(H,25,29);2-9,16-17,25H,10-11H2,1H3,(H3,21,22)(H,23,26);2-8,11,16-17,25H,9-10H2,1H3,(H3,21,22)(H,23,26);1-9,15-16,24H,10-11H2,(H3,20,21)(H,22,25);1-4,7-8,13-14,26H,5-6H2,(H3,21,22)(H,24,27);1-6,13-14,26H,7-8H2,(H3,21,22)(H,23,27);1-7,10,14-15,24H,8-9H2,(H3,19,20)(H,22,25);;;;;/t17-,18-;2*16-,17-;15-,16-;2*13-,14-;14-,15-;;;;;/m1111111...../s1
InChIKeyJXTODBYBGBDJIW-OJCXMOKYSA-N
XLogP1.06
TPSA1130.86 Ų
H-Bond Donors28
H-Bond Acceptors49
Rotatable Bonds36
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002972.85
LogP ≤ 51.06
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
CID 58181533
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
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
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide
CID 58181622
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[3-(methanesulfonamido)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222118
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942

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,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)?
The IUPAC name of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) (CID 159055179) is 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide).
What is the SMILES notation for 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)?
The canonical SMILES for 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) is O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C)cc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(F)nc3F)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C)c3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccccc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccnc3)C2=O)cc1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cnc(F)c(F)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,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)?
The InChIKey is JXTODBYBGBDJIW-OJCXMOKYSA-N. The full InChI is InChI=1S/C22H25N5O5.2C20H22N4O4.C19H20N4O4.2C18H17F2N5O4.C18H19N5O4.5CO2/c1-26(2)21(30)14-4-3-5-16(12-14)27-10-11-32-18(22(27)31)17(28)20(29)25-15-8-6-13(7-9-15)19(23)24;1-12-2-8-15(9-3-12)24-10-11-28-17(20(24)27)16(25)19(26)23-14-6-4-13(5-7-14)18(21)22;1-12-3-2-4-15(11-12)24-9-10-28-17(20(24)27)16(25)19(26)23-14-7-5-13(6-8-14)18(21)22;20-17(21)12-6-8-13(9-7-12)22-18(25)15(24)16-19(26)23(10-11-27-16)14-4-2-1-3-5-14;19-12-7-11(8-23-15(12)20)25-5-6-29-14(18(25)28)13(26)17(27)24-10-3-1-9(2-4-10)16(21)22;19-12-6-5-11(15(20)24-12)25-7-8-29-14(18(25)28)13(26)17(27)23-10-3-1-9(2-4-10)16(21)22;19-16(20)11-3-5-12(6-4-11)22-17(25)14(24)15-18(26)23(8-9-27-15)13-2-1-7-21-10-13;5*2-1-3/h3-9,12,17-18,28H,10-11H2,1-2H3,(H3,23,24)(H,25,29);2-9,16-17,25H,10-11H2,1H3,(H3,21,22)(H,23,26);2-8,11,16-17,25H,9-10H2,1H3,(H3,21,22)(H,23,26);1-9,15-16,24H,10-11H2,(H3,20,21)(H,22,25);1-4,7-8,13-14,26H,5-6H2,(H3,21,22)(H,24,27);1-6,13-14,26H,7-8H2,(H3,21,22)(H,23,27);1-7,10,14-15,24H,8-9H2,(H3,19,20)(H,22,25);;;;;/t17-,18-;2*16-,17-;15-,16-;2*13-,14-;14-,15-;;;;;/m1111111...../s1.
What are the key properties of 3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide)?
3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) has a molecular weight of 2972.85 g/mol, XLogP of 1.06, 36 rotatable bonds, 28 hydrogen bond donors, and 49 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,N-dimethylbenzamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(3-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-phenylmorpholin-2-yl]acetamide;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-pyridin-3-ylmorpholin-2-yl]acetamide;pentakis(carbon dioxide) is sourced from PubChem (CID 159055179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).