(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C19H24BrN5O3 — CID 57024576

IUPAC(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NCOCc1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O3/c20-14-5-3-13(4-6-14)10-28-12-24-16(8-15-9-22-11-23-15)19(27)25-7-1-2-17(25)18(21)26/h3-6,9,11,16-17,24H,1-2,7-8,10,12H2,(H2,21,26)(H,22,23)/t16-,17-/m0/s1
InChIKeyBWGDGXDQZSYJGV-IRXDYDNUSA-N
MW450.34 g/mol
LogP1.32
Rot. Bonds9

About (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 57024576) has the molecular formula C19H24BrN5O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID57024576
Molecular FormulaC19H24BrN5O3
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Name(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NCOCc1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O3/c20-14-5-3-13(4-6-14)10-28-12-24-16(8-15-9-22-11-23-15)19(27)25-7-1-2-17(25)18(21)26/h3-6,9,11,16-17,24H,1-2,7-8,10,12H2,(H2,21,26)(H,22,23)/t16-,17-/m0/s1
InChIKeyBWGDGXDQZSYJGV-IRXDYDNUSA-N
XLogP1.32
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
CID 14216890
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 66553081
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methyl-5-oxopyrrolidine-2-carboxamide
CID 54091495
(2S)-1-[(2S)-2-[[(2S)-1-(hydroxymethyl)-4-oxoazetidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 14076463
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101214042
1-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide;hydrate
CID 21155358
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488183
(4S)-3-benzyl-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 3080391
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 54377855
2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18221505

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 57024576) is (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NCOCc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BWGDGXDQZSYJGV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24BrN5O3/c20-14-5-3-13(4-6-14)10-28-12-24-16(8-15-9-22-11-23-15)19(27)25-7-1-2-17(25)18(21)26/h3-6,9,11,16-17,24H,1-2,7-8,10,12H2,(H2,21,26)(H,22,23)/t16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-bromophenyl)methoxymethylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57024576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).