(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide

C84H93Cl2N17O9 — CID 158151903

IUPAC(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(C(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3ccc4ccccc4c3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C25H23ClN4O3.C23H24N4O2.C19H21ClN4O2.C17H25N5O2/c26-18-9-11-19(12-10-18)29-24(31)22-14-21(33-20-8-4-7-17(13-20)23(27)28)15-30(22)25(32)16-5-2-1-3-6-16;24-22(25)18-6-3-7-19(11-18)29-20-12-21(26-14-20)23(28)27-13-15-8-9-16-4-1-2-5-17(16)10-15;20-14-5-1-3-12(7-14)10-24-19(25)17-9-16(11-23-17)26-15-6-2-4-13(8-15)18(21)22;1-21-5-7-22(8-6-21)17(23)15-10-14(11-20-15)24-13-4-2-3-12(9-13)16(18)19/h1-13,21-22H,14-15H2,(H3,27,28)(H,29,31);1-11,20-21,26H,12-14H2,(H3,24,25)(H,27,28);1-8,16-17,23H,9-11H2,(H3,21,22)(H,24,25);2-4,9,14-15,20H,5-8,10-11H2,1H3,(H3,18,19)/t21-,22+;20-,21+;16-,17+;14-,15+/m1111/s1
InChIKeyFVFFBZJAEFEFBH-DWODVERISA-N
MW1555.68 g/mol
LogP8.38
Rot. Bonds22

About (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide

(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide (PubChem CID 158151903) has the molecular formula C84H93Cl2N17O9 and a molecular weight of 1555.68 g/mol. Its IUPAC name is (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide
PubChem CID158151903
Molecular FormulaC84H93Cl2N17O9
Molecular Weight1555.68 g/mol
Exact Mass1553.67
IUPAC Name(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(C(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3ccc4ccccc4c3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C25H23ClN4O3.C23H24N4O2.C19H21ClN4O2.C17H25N5O2/c26-18-9-11-19(12-10-18)29-24(31)22-14-21(33-20-8-4-7-17(13-20)23(27)28)15-30(22)25(32)16-5-2-1-3-6-16;24-22(25)18-6-3-7-19(11-18)29-20-12-21(26-14-20)23(28)27-13-15-8-9-16-4-1-2-5-17(16)10-15;20-14-5-1-3-12(7-14)10-24-19(25)17-9-16(11-23-17)26-15-6-2-4-13(8-15)18(21)22;1-21-5-7-22(8-6-21)17(23)15-10-14(11-20-15)24-13-4-2-3-12(9-13)16(18)19/h1-13,21-22H,14-15H2,(H3,27,28)(H,29,31);1-11,20-21,26H,12-14H2,(H3,24,25)(H,27,28);1-8,16-17,23H,9-11H2,(H3,21,22)(H,24,25);2-4,9,14-15,20H,5-8,10-11H2,1H3,(H3,18,19)/t21-,22+;20-,21+;16-,17+;14-,15+/m1111/s1
InChIKeyFVFFBZJAEFEFBH-DWODVERISA-N
XLogP8.38
TPSA403.65 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.68
LogP ≤ 58.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide with MolForge

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Related Compounds

(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 22084744
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
4-(3-carbamimidoylphenoxy)-N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 22084742
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380675
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 167832008

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide?
The IUPAC name of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide (CID 158151903) is (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide.
What is the SMILES notation for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide?
The canonical SMILES for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(C(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3ccc4ccccc4c3)C2)c1.[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)NCc3cccc(Cl)c3)C2)c1.
What is the InChIKey of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide?
The InChIKey is FVFFBZJAEFEFBH-DWODVERISA-N. The full InChI is InChI=1S/C25H23ClN4O3.C23H24N4O2.C19H21ClN4O2.C17H25N5O2/c26-18-9-11-19(12-10-18)29-24(31)22-14-21(33-20-8-4-7-17(13-20)23(27)28)15-30(22)25(32)16-5-2-1-3-6-16;24-22(25)18-6-3-7-19(11-18)29-20-12-21(26-14-20)23(28)27-13-15-8-9-16-4-1-2-5-17(16)10-15;20-14-5-1-3-12(7-14)10-24-19(25)17-9-16(11-23-17)26-15-6-2-4-13(8-15)18(21)22;1-21-5-7-22(8-6-21)17(23)15-10-14(11-20-15)24-13-4-2-3-12(9-13)16(18)19/h1-13,21-22H,14-15H2,(H3,27,28)(H,29,31);1-11,20-21,26H,12-14H2,(H3,24,25)(H,27,28);1-8,16-17,23H,9-11H2,(H3,21,22)(H,24,25);2-4,9,14-15,20H,5-8,10-11H2,1H3,(H3,18,19)/t21-,22+;20-,21+;16-,17+;14-,15+/m1111/s1.
What are the key properties of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide?
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide has a molecular weight of 1555.68 g/mol, XLogP of 8.38, 22 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 158151903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).