(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C27H28N4O4 — CID 10162374

IUPAC(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C27H28N4O4/c1-34-21-12-10-18(11-13-21)16-30-26(32)24-15-23(35-22-9-5-8-20(14-22)25(28)29)17-31(24)27(33)19-6-3-2-4-7-19/h2-14,23-24H,15-17H2,1H3,(H3,28,29)(H,30,32)/t23-,24+/m1/s1
InChIKeyQXEKMHWUOAPIJW-RPWUZVMVSA-N
MW472.55 g/mol
LogP2.96
Rot. Bonds8

About (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10162374) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10162374
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C27H28N4O4/c1-34-21-12-10-18(11-13-21)16-30-26(32)24-15-23(35-22-9-5-8-20(14-22)25(28)29)17-31(24)27(33)19-6-3-2-4-7-19/h2-14,23-24H,15-17H2,1H3,(H3,28,29)(H,30,32)/t23-,24+/m1/s1
InChIKeyQXEKMHWUOAPIJW-RPWUZVMVSA-N
XLogP2.96
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.96
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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Related Compounds

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(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
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23731610
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 159761305

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 10162374) is (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C(=O)c3ccccc3)C2)c1.
What is the InChIKey of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QXEKMHWUOAPIJW-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-21-12-10-18(11-13-21)16-30-26(32)24-15-23(35-22-9-5-8-20(14-22)25(28)29)17-31(24)27(33)19-6-3-2-4-7-19/h2-14,23-24H,15-17H2,1H3,(H3,28,29)(H,30,32)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).