2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C33H39N3O4 — CID 22863893

IUPAC2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@](CCCC)(CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H39N3O4/c1-2-3-19-33(22-30(37)38)21-28(36(32(33)39)20-7-10-24-8-5-4-6-9-24)23-40-29-17-15-26(16-18-29)25-11-13-27(14-12-25)31(34)35/h4-6,8-9,11-18,28H,2-3,7,10,19-23H2,1H3,(H3,34,35)(H,37,38)/t28-,33-/m0/s1
InChIKeyKAGINVHMNLUIFS-UVMMSNCQSA-N
MW541.69 g/mol
LogP5.90
Rot. Bonds14

About 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 22863893) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID22863893
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@](CCCC)(CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H39N3O4/c1-2-3-19-33(22-30(37)38)21-28(36(32(33)39)20-7-10-24-8-5-4-6-9-24)23-40-29-17-15-26(16-18-29)25-11-13-27(14-12-25)31(34)35/h4-6,8-9,11-18,28H,2-3,7,10,19-23H2,1H3,(H3,34,35)(H,37,38)/t28-,33-/m0/s1
InChIKeyKAGINVHMNLUIFS-UVMMSNCQSA-N
XLogP5.90
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800613
2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid
CID 57016508
2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57246711
6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
CID 57167448
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate
CID 70045261
4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
CID 57281079
2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 139800502
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(3-methylsulfonylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57167624
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 22863893) is 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@](CCCC)(CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is KAGINVHMNLUIFS-UVMMSNCQSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-2-3-19-33(22-30(37)38)21-28(36(32(33)39)20-7-10-24-8-5-4-6-9-24)23-40-29-17-15-26(16-18-29)25-11-13-27(14-12-25)31(34)35/h4-6,8-9,11-18,28H,2-3,7,10,19-23H2,1H3,(H3,34,35)(H,37,38)/t28-,33-/m0/s1.
What are the key properties of 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 541.69 g/mol, XLogP of 5.90, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 22863893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).