(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid

C26H30N4O4 — CID 149011559

IUPAC(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2Cc3ccccc3C2)cc1
InChIInChI=1S/C26H30N4O4/c27-24(28)17-7-5-16(6-8-17)15-29-25(33)22-11-12-30(22)26(34)21(9-10-23(31)32)20-13-18-3-1-2-4-19(18)14-20/h1-8,20-22H,9-15H2,(H3,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1
InChIKeyQBQDCRKNGKVNTL-YADHBBJMSA-N
MW462.55 g/mol
LogP2.08
Rot. Bonds9

About (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid

(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid (PubChem CID 149011559) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
PubChem CID149011559
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2Cc3ccccc3C2)cc1
InChIInChI=1S/C26H30N4O4/c27-24(28)17-7-5-16(6-8-17)15-29-25(33)22-11-12-30(22)26(34)21(9-10-23(31)32)20-13-18-3-1-2-4-19(18)14-20/h1-8,20-22H,9-15H2,(H3,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1
InChIKeyQBQDCRKNGKVNTL-YADHBBJMSA-N
XLogP2.08
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.08
H-Bond Donors ≤ 54
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

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate
CID 157401259
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46905279
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid (CID 149011559) is (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2Cc3ccccc3C2)cc1.
What is the InChIKey of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid?
The InChIKey is QBQDCRKNGKVNTL-YADHBBJMSA-N. The full InChI is InChI=1S/C26H30N4O4/c27-24(28)17-7-5-16(6-8-17)15-29-25(33)22-11-12-30(22)26(34)21(9-10-23(31)32)20-13-18-3-1-2-4-19(18)14-20/h1-8,20-22H,9-15H2,(H3,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1.
What are the key properties of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid?
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid has a molecular weight of 462.55 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 149011559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).